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

• ChemBase编号: 837214
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)cc(cc3)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-11(2)15-9-23(10-17(15)22(3)4)19(25)14-8-18(24)21-16-7-12(20)5-6-13(14)16/h5-8,11,15,17H,9-10H2,1-4H3,(H,21,24)/t15-,17+/m0/s1
• InChIKey: PVIPABWIJILFBQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-7-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.9888315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1844857
• LogD (pH = 7.4): 0.37594458
• Log P: 2.0490987
• 摩尔折射率: 97.2621 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3