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

• ChemBase编号: 758876
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc(C)nc2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C22H22N4O2/c1-15-12-19(18-7-2-3-8-20(18)24-15)22(28)26(13-16-6-4-5-11-23-16)14-17-9-10-21(27)25-17/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,25,27)/t17-/m0/s1
• InChIKey: UMFSBCQKTIIQDN-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.049794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4357122
• LogD (pH = 7.4): 1.4568932
• Log P: 1.4571685
• 摩尔折射率: 105.3352 cm^3
• 极化性: 41.76667 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: -0.44
• LOG S: -1.56
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5