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

• ChemBase编号: 699251
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCn1ccnc1C
• InChI: InChI=1S/C18H29N5O/c1-14-20-6-8-22(14)9-7-21-17(24)18-12-19-10-15(18)11-23(13-18)16-4-2-3-5-16/h6,8,15-16,19H,2-5,7,9-13H2,1H3,(H,21,24)/t15-,18-/m1/s1
• InChIKey: JHEWMEBHFXGTMM-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.5990133
• LogD (pH = 7.4): -5.1923184
• Log P: -0.13458438
• 摩尔折射率: 93.8763 cm^3
• 极化性: 36.76389 Å^3
• 极化表面积: 62.19 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: 1.98
• LOG S: -3.31
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5