2-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 433897
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12c(c(cc(n1)CN1C[C@@H]([C@H](C1)O)OC(C)C)O)c(ccc2C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H26N2O3/c1-11(2)24-17-10-21(9-16(17)23)8-14-7-15(22)18-12(3)5-6-13(4)19(18)20-14/h5-7,11,16-17,23H,8-10H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
• InChIKey: OVCZWKZQUYZCBU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.357398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.542406
• LogD (pH = 7.4): 2.7614589
• Log P: 2.8613613
• 摩尔折射率: 93.9377 cm^3
• 极化性: 37.917942 Å^3
• 极化表面积: 65.82 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: 2
• Log P: 2.53
• LOG S: -2.76
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4