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

• ChemBase编号: 544708
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C16H21N3O2/c1-21-12-16(20)18-9-13-6-7-19(10-13)11-15-5-3-2-4-14(15)8-17/h2-5,13H,6-7,9-12H2,1H3,(H,18,20)
• InChIKey: VCIVHAJOKHBZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3222885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.535407
• LogD (pH = 7.4): 0.18082085
• Log P: 0.68423045
• 摩尔折射率: 81.7195 cm^3
• 极化性: 31.427326 Å^3
• 极化表面积: 65.36 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.95
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 6