(3aR,6aR)-2-cyclopentyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 462136
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C19H32N4O2/c24-17-7-3-4-9-22(17)10-8-21-18(25)19-13-20-11-15(19)12-23(14-19)16-5-1-2-6-16/h15-16,20H,1-14H2,(H,21,25)/t15-,19-/m1/s1
• InChIKey: UOJHCZKMAPCAKJ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-[2-(2-oxopiperidin-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.794392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.7001963
• LogD (pH = 7.4): -5.063827
• Log P: -0.24746554
• 摩尔折射率: 97.2817 cm^3
• 极化性: 38.284435 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5