7-fluoro-4-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 375365
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C
• InChI: InChI=1S/C20H26FN3O4/c1-23(5-6-28-2)9-13-10-24(11-14(13)12-25)20(27)17-8-19(26)22-18-7-15(21)3-4-16(17)18/h3-4,7-8,13-14,25H,5-6,9-12H2,1-2H3,(H,22,26)/t13-,14-/m1/s1
• InChIKey: BWEQYKFVXFXRIC-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.987219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2896152
• LogD (pH = 7.4): -1.6680923
• Log P: -0.12138864
• 摩尔折射率: 106.0247 cm^3
• 极化性: 39.443775 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.46
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7