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

• ChemBase编号: 525501
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: [C@@]12(C(=O)NCc3cc(N4CCCC4)ccc3)[C@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N4O/c23-17(18-12-19-10-15(18)11-20-13-18)21-9-14-4-3-5-16(8-14)22-6-1-2-7-22/h3-5,8,15,19-20H,1-2,6-7,9-13H2,(H,21,23)/t15-,18-
• InChIKey: VYTDEGCEGXUVPV-RZDIXWSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.727145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.821833
• LogD (pH = 7.4): -3.892088
• Log P: 0.3359886
• 摩尔折射率: 92.3694 cm^3
• 极化性: 35.63924 Å^3
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 4