N-(2-methylphenyl)-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-2-ylmethyl)propanediamide

• ChemBase编号: 333663
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ncccc1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-15-6-2-3-8-18(15)24-20(27)12-21(28)25(13-16-7-4-5-11-22-16)14-17-9-10-19(26)23-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)(H,24,27)/t17-/m0/s1
• InChIKey: BHTXTAKONPNRFQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-2-ylmethyl)propanediamide
• IUPAC传统名: N-(2-methylphenyl)-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N'-(pyridin-2-ylmethyl)propanediamide
• 别名: N'-(2-methylphenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.044031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1362356
• LogD (pH = 7.4): 1.1536925
• Log P: 1.1539209
• 摩尔折射率: 105.8145 cm^3
• 极化性: 40.258305 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.24
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7