(1R,3S)-3-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 837727
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C
• InChI: InChI=1S/C19H22N2O4/c1-21(18(22)12-5-6-13(10-12)19(23)24)11-14-7-8-16(25-2)17-15(14)4-3-9-20-17/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: IREBAWCQDRAVSN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.421319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9131634
• LogD (pH = 7.4): -0.8445895
• Log P: 1.8967786
• 摩尔折射率: 92.0975 cm^3
• 极化性: 37.02433 Å^3
• 极化表面积: 79.73 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: 0.83
• LOG S: -2.4
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5