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

• ChemBase编号: 387986
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-3-10-8-21(9-14(10)19)17(23)13-7-16(22)20-15-6-11(18)4-5-12(13)15/h4-7,10,14H,2-3,8-9,19H2,1H3,(H,20,22)/t10-,14-/m0/s1
• InChIKey: LAXYGKVECSIXLG-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.988896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5889112
• LogD (pH = 7.4): -0.5908897
• Log P: 1.3910199
• 摩尔折射率: 87.2452 cm^3
• 极化性: 32.564957 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.58
• LOG S: -2.86
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3