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

• ChemBase编号: 399357
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(c(cc(n1)CN1C[C@H](N3CCN(CC3)C)[C@H](C1)O)O)c(ccc2C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H30N4O2/c1-14-4-5-15(2)21-20(14)18(26)10-16(22-21)11-24-12-17(19(27)13-24)25-8-6-23(3)7-9-25/h4-5,10,17,19,27H,6-9,11-13H2,1-3H3,(H,22,26)/t17-,19-/m0/s1
• InChIKey: YTPQANKMDXXYES-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.425756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6211679
• LogD (pH = 7.4): 1.0899872
• Log P: 2.0007179
• 摩尔折射率: 107.796 cm^3
• 极化性: 43.247505 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.51
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3