(3aS,6aS)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 634076
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1n(cnc1)C1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cncn1C1CCCCC1)C(=O)O)N(C)C
• InChI: InChI=1S/C20H31N5O3/c1-22(2)19(28)24-10-15-9-23(12-20(15,13-24)18(26)27)11-17-8-21-14-25(17)16-6-4-3-5-7-16/h8,14-16H,3-7,9-13H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: QUOQNRVCFNSSMM-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-5-(dimethylcarbamoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3-cyclohexylimidazol-4-yl)methyl]-5-(dimethylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-5-[(dimethylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2084358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4257364
• LogD (pH = 7.4): -2.2004063
• Log P: -2.1895516
• 摩尔折射率: 105.7548 cm^3
• 极化性: 40.60621 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.05
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4