4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 772263
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H24FN3O2/c1-4-5-12-10-23(11-17(12)22(2)3)19(25)15-9-18(24)21-16-8-13(20)6-7-14(15)16/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,21,24)/t12-,17-/m1/s1
• InChIKey: JEALQKVPARLQLC-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.988831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0197576
• LogD (pH = 7.4): 0.5483971
• Log P: 2.2066483
• 摩尔折射率: 97.3145 cm^3
• 极化性: 36.235397 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4