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

• ChemBase编号: 856091
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H27N5O/c23-16(20-6-5-14-8-19-12-21-14)17-10-18-7-13(17)9-22(11-17)15-3-1-2-4-15/h8,12-13,15,18H,1-7,9-11H2,(H,19,21)(H,20,23)/t13-,17-/m1/s1
• InChIKey: GXCOXODGQDRTEO-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.117529
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.4819193
• LogD (pH = 7.4): -5.1084766
• Log P: -0.4472683
• 摩尔折射率: 89.2397 cm^3
• 极化性: 35.00011 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: 1.24
• LOG S: -2.58
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5