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

• ChemBase编号: 321803
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C20H36N4O2/c1-23-10-7-19(26,8-11-23)6-9-22-18(25)20-14-21-12-16(20)13-24(15-20)17-4-2-3-5-17/h16-17,21,26H,2-15H2,1H3,(H,22,25)/t16-,20-/m1/s1
• InChIKey: AHEQMANVIKZQJB-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637268
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -10.37059
• LogD (pH = 7.4): -7.0515866
• Log P: -0.84414345
• 摩尔折射率: 103.9935 cm^3
• 极化性: 41.05811 Å^3
• 极化表面积: 67.84 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: 5
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.17
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 5