N'-(3,5-dimethylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide

• ChemBase编号: 550357
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(CC(=O)NCCC1N(CCC1)C)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCC1CCCN1C
• InChI: InChI=1S/C18H27N3O2/c1-13-9-14(2)11-15(10-13)20-18(23)12-17(22)19-7-6-16-5-4-8-21(16)3/h9-11,16H,4-8,12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: SEUCZGHJKIARIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.165832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2494593
• LogD (pH = 7.4): 0.1489283
• Log P: 2.0909297
• 摩尔折射率: 94.1621 cm^3
• 极化性: 35.474506 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6