(1r,4r)-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide

• ChemBase编号: 396467
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(nc(cc1O)CNC[C@@H]1CC[C@@H](C(=O)N)CC1)c(cc(c2)C)C
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H27N3O2/c1-12-7-13(2)19-17(8-12)18(24)9-16(23-19)11-22-10-14-3-5-15(6-4-14)20(21)25/h7-9,14-15,22H,3-6,10-11H2,1-2H3,(H2,21,25)(H,23,24)/t14-,15-
• InChIKey: HXVZORKPGJAVMM-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide
• 别名: trans-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.679007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10701063
• LogD (pH = 7.4): 1.7065716
• Log P: 3.0240839
• 摩尔折射率: 98.5755 cm^3
• 极化性: 39.665043 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5