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

• ChemBase编号: 484788
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)C(NC)(C)C)CC1
• Canonical SMILES: CNC(C(=O)NCC1CCN(C1)Cc1ccccc1C#N)(C)C
• InChI: InChI=1S/C18H26N4O/c1-18(2,20-3)17(23)21-11-14-8-9-22(12-14)13-16-7-5-4-6-15(16)10-19/h4-7,14,20H,8-9,11-13H2,1-3H3,(H,21,23)
• InChIKey: DGCLBDLEAKMXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9061606
• LogD (pH = 7.4): -0.7458425
• Log P: 1.3683326
• 摩尔折射率: 92.6076 cm^3
• 极化性: 35.948757 Å^3
• 极化表面积: 68.16 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: 2
• Log P: 0.44
• LOG S: -2.13
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 6