2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 696953
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C17H18FN3O2/c18-12-3-1-2-10-15(22)6-14(20-16(10)12)17(23)21-7-11(9-4-5-9)13(19)8-21/h1-3,6,9,11,13H,4-5,7-8,19H2,(H,20,22)/t11-,13+/m1/s1
• InChIKey: WRQOVACATSWNFZ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 2-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.2651663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4243281
• LogD (pH = 7.4): -0.13686424
• Log P: 0.021549527
• 摩尔折射率: 86.4362 cm^3
• 极化性: 31.777674 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.08
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2