3-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2-ol

• ChemBase编号: 649763
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-22-5-7-24(8-6-22)18-12-23(13-19(18)25)11-15-9-14-10-16(27-2)3-4-17(14)21-20(15)26/h3-4,9-10,18-19,25H,5-8,11-13H2,1-2H3,(H,21,26)/t18-,19-/m0/s1
• InChIKey: UKEFIALXJUMINW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2-ol
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2-ol
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-6-methoxyquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.887846
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7559984
• LogD (pH = 7.4): -0.53437346
• Log P: 1.3291894
• 摩尔折射率: 105.0125 cm^3
• 极化性: 42.21992 Å^3
• 极化表面积: 72.3 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: 7
• 质子供体: 2
• Log P: -0.61
• LOG S: -0.39
• 极化表面积: 72.3 Å^2
• 可自由旋转的化学键: 4