(3aR,6aS)-5-(6-chloro-8-methylquinolin-4-yl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 330779
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: [C@]12([C@@H](CN(C1)c1c3c(c(cc(c3)Cl)C)ncc1)C(=O)NC2)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)c1ccnc2c1cc(Cl)cc2C)C(=O)O
• InChI: InChI=1S/C17H16ClN3O3/c1-9-4-10(18)5-11-13(2-3-19-14(9)11)21-6-12-15(22)20-7-17(12,8-21)16(23)24/h2-5,12H,6-8H2,1H3,(H,20,22)(H,23,24)/t12-,17+/m0/s1
• InChIKey: WKOFEDFSLOEXGX-YVEFUNNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0769987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17321454
• LogD (pH = 7.4): -0.27175403
• Log P: 0.14593579
• 摩尔折射率: 88.7 cm^3
• 极化性: 34.88697 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2