N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-[(prop-2-en-1-yl)amino]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 734687
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C21H24N4O2/c1-2-11-23-19-6-4-3-5-18(19)21(27)25(14-16-9-12-22-13-10-16)15-17-7-8-20(26)24-17/h2-6,9-10,12-13,17,23H,1,7-8,11,14-15H2,(H,24,26)/t17-/m0/s1
• InChIKey: AZQYWLHWIDVMTF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-[(prop-2-en-1-yl)amino]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(prop-2-en-1-ylamino)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 2-(allylamino)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.065106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8305641
• LogD (pH = 7.4): 1.9390733
• Log P: 1.9406997
• 摩尔折射率: 106.7011 cm^3
• 极化性: 39.804417 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.87
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8