2-(methylamino)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 447279
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)CNC)CC1
• Canonical SMILES: CNCC(=O)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C15H23N3O/c1-12-5-3-4-6-14(12)18-8-7-13(11-18)9-17-15(19)10-16-2/h3-6,13,16H,7-11H2,1-2H3,(H,17,19)
• InChIKey: SPHKTAPPNGIYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(methylamino)-N-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~-methyl-N~1~-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 16.011614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0014846
• LogD (pH = 7.4): -0.22756748
• Log P: 1.1907748
• 摩尔折射率: 78.6059 cm^3
• 极化性: 29.973509 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.81
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5