(3ar,6ar)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 841225
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [C@@]12(C(=O)NCc3c(CN4C(=O)CCC4)cccc3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C19H26N4O2/c24-17-6-3-7-23(17)11-15-5-2-1-4-14(15)8-22-18(25)19-12-20-9-16(19)10-21-13-19/h1-2,4-5,16,20-21H,3,6-13H2,(H,22,25)/t16-,19-
• InChIKey: LOIRXXOFIOWBBR-RUCARUNLSA-N

名称和登记号

名称

• IUPAC标准名: (3ar,6ar)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3ar,6ar)-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: cis-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.503116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.8469634
• LogD (pH = 7.4): -5.0093246
• Log P: -0.7825586
• 摩尔折射率: 96.109 cm^3
• 极化性: 37.545887 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.0
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5