(1R,2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 845081
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@H](C(=O)N)CCC1)c(cc(c2)C)C
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H23N3O2/c1-10-6-11(2)17-14(7-10)16(22)8-12(21-17)9-20-15-5-3-4-13(15)18(19)23/h6-8,13,15,20H,3-5,9H2,1-2H3,(H2,19,23)(H,21,22)/t13-,15+/m1/s1
• InChIKey: OSMSKJFLRHYDSL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide
• 别名: (1R*,2S*)-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.567648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.005310315
• LogD (pH = 7.4): 1.7221085
• Log P: 2.42041
• 摩尔折射率: 89.0897 cm^3
• 极化性: 35.97556 Å^3
• 极化表面积: 88.24 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: 3
• Log P: 2.13
• LOG S: -3.31
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4