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

• ChemBase编号: 330934
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc3c(c([nH]c3cc1)C)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)CC1CCC1
• InChI: InChI=1S/C23H29N3O3/c1-14-15(2)24-20-7-6-17(8-19(14)20)21(27)26-11-18-10-25(9-16-4-3-5-16)12-23(18,13-26)22(28)29/h6-8,16,18,24H,3-5,9-13H2,1-2H3,(H,28,29)/t18-,23-/m1/s1
• InChIKey: SLCTWOHUAQJHIE-WZONZLPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2691312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16788897
• LogD (pH = 7.4): -0.16624865
• Log P: -0.1660177
• 摩尔折射率: 112.4198 cm^3
• 极化性: 43.8366 Å^3
• 极化表面积: 76.64 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: 2
• Log P: 2.62
• LOG S: -4.32
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4