6-fluoro-2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 328741
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)F)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(C)nc2c1cc(F)cc2)Cc1cccnc1
• InChI: InChI=1S/C22H21FN4O2/c1-14-9-19(18-10-16(23)4-6-20(18)25-14)22(29)27(12-15-3-2-8-24-11-15)13-17-5-7-21(28)26-17/h2-4,6,8-11,17H,5,7,12-13H2,1H3,(H,26,28)/t17-/m0/s1
• InChIKey: ICYZSEQKEDZYLN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: 6-fluoro-2-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4456346
• LogD (pH = 7.4): 1.5173824
• Log P: 1.5183985
• 摩尔折射率: 106.0738 cm^3
• 极化性: 41.418896 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5