N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)but-3-enamide

• ChemBase编号: 616284
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)CC=C)CC1
• Canonical SMILES: C=CCC(=O)NCC1CCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C17H21N3O/c1-2-5-17(21)19-11-14-8-9-20(12-14)13-16-7-4-3-6-15(16)10-18/h2-4,6-7,14H,1,5,8-9,11-13H2,(H,19,21)
• InChIKey: JWHBXWMAKHJDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)but-3-enamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)but-3-enamide
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}but-3-enamide

理论计算性质

JChem

• Acid pKa: 14.850435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5201693
• LogD (pH = 7.4): 1.1960588
• Log P: 1.6994685
• 摩尔折射率: 84.5381 cm^3
• 极化性: 32.340755 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.45
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 6