(3aS,6aS)-2-cyclopentyl-5-(1H-indole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 674750
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3c([nH]cc3)cc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc2c(c1)cc[nH]2)C1CCCC1
• InChI: InChI=1S/C21H25N3O3/c25-19(15-5-6-18-14(9-15)7-8-22-18)24-11-16-10-23(17-3-1-2-4-17)12-21(16,13-24)20(26)27/h5-9,16-17,22H,1-4,10-13H2,(H,26,27)/t16-,21-/m0/s1
• InChIKey: IHLUPYVZHOKVDP-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3243482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7516772
• LogD (pH = 7.4): -0.7493616
• Log P: -0.74937606
• 摩尔折射率: 102.0991 cm^3
• 极化性: 40.310642 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3