6-fluoro-3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]quinolin-4-ol

• ChemBase编号: 750864
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: N1(C(=O)c2c(c3c(nc2)ccc(c3)F)O)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc2c(c1O)cc(cc2)F)C
• InChI: InChI=1S/C19H24FN3O4/c1-22(4-5-24)8-12-9-23(10-13(12)11-25)19(27)16-7-21-17-3-2-14(20)6-15(17)18(16)26/h2-3,6-7,12-13,24-25H,4-5,8-11H2,1H3,(H,21,26)/t12-,13-/m1/s1
• InChIKey: RKWQTFALXLJPGD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-3-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]quinolin-4-ol
• 别名: 6-fluoro-3-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.622652
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8795202
• LogD (pH = 7.4): -1.2651963
• Log P: -0.31217247
• 摩尔折射率: 99.2115 cm^3
• 极化性: 38.68465 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.58
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6