3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 350828
• 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)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C17H20FN3O2/c1-2-4-10-8-21(9-14(10)19)17(23)12-7-20-15-11(16(12)22)5-3-6-13(15)18/h3,5-7,10,14H,2,4,8-9,19H2,1H3,(H,20,22)/t10-,14-/m0/s1
• InChIKey: ORFRJLALGDBJQK-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.0600767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7392438
• LogD (pH = 7.4): 0.49050826
• Log P: 0.6010022
• 摩尔折射率: 87.0598 cm^3
• 极化性: 32.494633 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: 2.54
• LOG S: -3.68
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3