2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 653160
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c(nc(cc1O)CN1C[C@@H]([C@H](C1)N)CCO)c(cc(c2)C)C
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H25N3O2/c1-11-5-12(2)18-15(6-11)17(23)7-14(20-18)9-21-8-13(3-4-22)16(19)10-21/h5-7,13,16,22H,3-4,8-10,19H2,1-2H3,(H,20,23)/t13-,16-/m0/s1
• InChIKey: PWHQQZHKDIIKRT-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(3R,4S)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(3R*,4S*)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.568746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6159046
• LogD (pH = 7.4): -0.3862394
• Log P: 1.3261386
• 摩尔折射率: 91.5256 cm^3
• 极化性: 36.924408 Å^3
• 极化表面积: 82.61 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: 5
• 质子供体: 3
• Log P: 1.53
• LOG S: -1.8
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4