(2S,4S)-4-acetamido-N-ethyl-1-(8-fluoroquinoline-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 523284
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(n1)c(F)ccc2)NC(=O)C
• InChI: InChI=1S/C19H21FN4O3/c1-3-21-18(26)16-9-13(22-11(2)25)10-24(16)19(27)15-8-7-12-5-4-6-14(20)17(12)23-15/h4-8,13,16H,3,9-10H2,1-2H3,(H,21,26)(H,22,25)/t13-,16-/m0/s1
• InChIKey: AUYLKWJZSXRTRJ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-(8-fluoroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-(8-fluoroquinoline-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[(8-fluoroquinolin-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.358639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39099076
• LogD (pH = 7.4): 0.39099076
• Log P: 0.39099082
• 摩尔折射率: 95.9531 cm^3
• 极化性: 37.745914 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.19
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4