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

• ChemBase编号: 611918
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1nc2c(c(c1)O)cc(cc2)F)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H25FN4O2/c1-22-4-6-24(7-5-22)17-11-23(12-19(17)26)10-14-9-18(25)15-8-13(20)2-3-16(15)21-14/h2-3,8-9,17,19,26H,4-7,10-12H2,1H3,(H,21,25)/t17-,19-/m0/s1
• InChIKey: BYQVNDNOPACPBP-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.098712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3698027
• LogD (pH = 7.4): 0.23101541
• Log P: 1.116577
• 摩尔折射率: 97.93 cm^3
• 极化性: 39.348053 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: -0.12
• LOG S: -0.72
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3