(3aR,6aR)-2-cyclopentyl-5-[(1-methyl-1H-indol-6-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 416630
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc2n(ccc2cc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H29N3O2/c1-23-9-8-17-7-6-16(10-20(17)23)11-24-12-18-13-25(19-4-2-3-5-19)15-22(18,14-24)21(26)27/h6-10,18-19H,2-5,11-15H2,1H3,(H,26,27)/t18-,22-/m1/s1
• InChIKey: DBHUUMIIRXNDJW-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[(1-methyl-1H-indol-6-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[(1-methylindol-6-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(1-methyl-1H-indol-6-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7941206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3449125
• LogD (pH = 7.4): -0.581024
• Log P: 0.10907
• 摩尔折射率: 106.6667 cm^3
• 极化性: 42.61913 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.94
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4