N-{[(2S,4S)-4-fluoro-1-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 518923
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: N1(C(=O)Cn2c3c(c(=O)cc2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)COC
• Canonical SMILES: COCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cn1ccc(=O)c2c1cccc2)F
• InChI: InChI=1S/C19H22FN3O4/c1-27-12-18(25)21-9-14-8-13(20)10-23(14)19(26)11-22-7-6-17(24)15-4-2-3-5-16(15)22/h2-7,13-14H,8-12H2,1H3,(H,21,25)/t13-,14-/m0/s1
• InChIKey: CYNFOLACXNGQTA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[2-(4-oxo-1,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[2-(4-oxoquinolin-1-yl)acetyl]pyrrolidin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(4-oxoquinolin-1(4H)-yl)acetyl]pyrrolidin-2-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.49439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.039045393
• LogD (pH = 7.4): -0.039044913
• Log P: -0.039044876
• 摩尔折射率: 97.6377 cm^3
• 极化性: 36.660362 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.26
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6