2-({[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 598436
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c12c(c(cc(n1)CN[C@@H]1[C@H](CO)CCC1)O)c(ccc2C)C
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H24N2O2/c1-11-6-7-12(2)18-17(11)16(22)8-14(20-18)9-19-15-5-3-4-13(15)10-21/h6-8,13,15,19,21H,3-5,9-10H2,1-2H3,(H,20,22)/t13-,15-/m0/s1
• InChIKey: VCIGODHGXQPHJP-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol
• 别名: 2-({[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]amino}methyl)-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.4466095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.14749636
• LogD (pH = 7.4): 1.8552401
• Log P: 2.8185515
• 摩尔折射率: 87.4831 cm^3
• 极化性: 35.40211 Å^3
• 极化表面积: 65.38 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: 2.95
• LOG S: -2.9
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4