Specification: |
The systematic name of 1-[1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-prolyl]-D-proline is 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-prolyl-L-proline. With the CAS registry number 144575-00-8, it is also named as D-Proline,1-[1-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-prolyl]- (9CI). The product's molecular formula is C25H26N2O5 and its molecular weight is 434.48.
The other characteristics of 1-[1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-prolyl]-D-proline can be summarized as: (1)ACD/LogP: 4.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 7; (10)H bond donors: 1; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 87.15 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 115.462 cm3; (15)Molar Volume: 321.075 cm3; (16)Polarizability: 45.773×10-24cm3; (17)Surface Tension: 63.328 dyne/cm; (18)Density: 1.353 g/cm3; (19)Flash Point: 363.679 °C; (20)Enthalpy of Vaporization: 104.5 kJ/mol; (21)Boiling Point: 677.731 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(N1[C@H](C(=O)O)CCC1)[C@H]5N(C(=O)OCC4c2ccccc2c3ccccc34)CCC5
(2)InChI:InChI=1/C25H26N2O5/c28-23(26-13-6-12-22(26)24(29)30)21-11-5-14-27(21)25(31)32-15-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,20-22H,5-6,11-15H2,(H,29,30)/t21-,22-/m0/s1
(3)InChIKey:VRAQFWSWKRNOGU-VXKWHMMOBU
(4)Std. InChI:InChI=1S/C25H26N2O5/c28-23(26-13-6-12-22(26)24(29)30)21-11-5-14-27(21)25(31)32-15-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,20-22H,5-6,11-15H2,(H,29,30)/t21-,22-/m0/s1
(5)Std. InChIKey:VRAQFWSWKRNOGU-VXKWHMMOSA-N
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