(3aR,6aR)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 437422
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: [C@]12([C@@H](CN(C1)Cc1c3c(nccc3)c(cc1)C)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)CC1CCC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C23H29N3O2/c1-16-7-8-18(20-6-3-9-24-21(16)20)11-26-13-19-12-25(10-17-4-2-5-17)14-23(19,15-26)22(27)28/h3,6-9,17,19H,2,4-5,10-15H2,1H3,(H,27,28)/t19-,23-/m1/s1
• InChIKey: SLDXNXJCAVVUSO-AUSIDOKSSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-[(8-methylquinolin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.510017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3610227
• LogD (pH = 7.4): -0.58692044
• Log P: 0.297645
• 摩尔折射率: 109.7758 cm^3
• 极化性: 44.038948 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -7.0
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5