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

• ChemBase编号: 569281
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1nc2c(c(c1)O)cc(cc2)C)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H28N4O2/c1-14-3-4-17-16(9-14)19(25)10-15(21-17)11-23-12-18(20(26)13-23)24-7-5-22(2)6-8-24/h3-4,9-10,18,20,26H,5-8,11-13H2,1-2H3,(H,21,25)/t18-,20-/m0/s1
• InChIKey: RJFOORDPGBFLRR-ICSRJNTNSA-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}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.331346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1417708
• LogD (pH = 7.4): 0.5786293
• Log P: 1.4872965
• 摩尔折射率: 102.7548 cm^3
• 极化性: 41.480965 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: 0.26
• LOG S: -1.01
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3