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

• ChemBase编号: 385674
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C19H34N4O2/c24-17-5-8-22(9-6-17)10-7-21-18(25)19-13-20-11-15(19)12-23(14-19)16-3-1-2-4-16/h15-17,20,24H,1-14H2,(H,21,25)/t15-,19-/m1/s1
• InChIKey: NYMXXGOYPFKHJP-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.099551
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -9.439849
• LogD (pH = 7.4): -6.10486
• Log P: -0.8278719
• 摩尔折射率: 99.2385 cm^3
• 极化性: 39.217327 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: 1.14
• LOG S: -2.73
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 5