N'-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide

• ChemBase编号: 395767
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(C(=O)N)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: NC(=O)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H23N3O2/c1-11-3-4-13(7-12(11)2)9-19-6-5-14(10-19)8-18-16(21)15(17)20/h3-4,7,14H,5-6,8-10H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: QLBVPXLFJWMZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)ethanediamide
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.350012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0946496
• LogD (pH = 7.4): -0.58703136
• Log P: 1.18175
• 摩尔折射率: 83.244 cm^3
• 极化性: 31.801125 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5