(3aR,6aR)-2-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 598656
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-13-17(14(2)23-22-13)7-8-21-18(25)19-11-20-9-15(19)10-24(12-19)16-5-3-4-6-16/h15-16,20H,3-12H2,1-2H3,(H,21,25)(H,22,23)/t15-,19-/m1/s1
• InChIKey: DGGOSEUQMVQXGJ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.073167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.9724503
• LogD (pH = 7.4): -4.3327303
• Log P: 0.48367378
• 摩尔折射率: 100.2913 cm^3
• 极化性: 38.516045 Å^3
• 极化表面积: 73.05 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: 1.95
• LOG S: -3.38
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5