[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 726347
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C19H24FN3O2/c1-3-22(2)9-14-10-23(11-15(14)12-24)19(25)17-8-7-13-5-4-6-16(20)18(13)21-17/h4-8,14-15,24H,3,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OOWMPBJPQYFBPV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(8-fluoroquinolin-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.011235
• LogD (pH = 7.4): -0.71002245
• Log P: 1.368499
• 摩尔折射率: 95.3149 cm^3
• 极化性: 37.428352 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5