Pyrrolo[3,4-c]pyrrole,octahydro-2-(phenylmethyl)-, (3aR,6aS)-rel- (172739-04-7)

The cis-2-Benzyloctahydropyrrolo[3,4-c]pyrrole, with the cas registry number 172739-04-7, has the systematic name of (3aR,6aS)-2-benzyloctahydropyrrolo[3,4-c]pyrrole. And its product belongs to the category of Pharmacetical. The molecular formula of the chemical is C₁₃H₁₈N₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.77; (4)ACD/LogD (pH 7.4): -2.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 6.48 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 61.8 cm³; (15)Molar Volume: 188.3 cm³; (16)Polarizability: 24.5×10^-24cm³; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.074 g/cm³; (19)Flash Point: 124 °C; (20)Enthalpy of Vaporization: 53.96 kJ/mol; (21)Boiling Point: 299.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00118 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N3C[C@H]2CN(Cc1ccccc1)C[C@H]2C3
(2)InChI: InChI=1/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(12)10-15/h1-5,12-14H,6-10H2/t12-,13+
(3)InChIKey: AOBSJQWEYXEPBK-BETUJISGBG