1-ethyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 319079
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: C(=O)(C1CN(CC1)CC)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: CCN1CCC(C1)C(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C18H28N2O/c1-5-19-10-9-17(13-19)18(21)20(14(2)3)12-16-8-6-7-15(4)11-16/h6-8,11,14,17H,5,9-10,12-13H2,1-4H3
• InChIKey: YXCCMSYRWMDDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-isopropyl-N-[(3-methylphenyl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-isopropyl-N-(3-methylbenzyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.35407853
• LogD (pH = 7.4): 1.0509597
• Log P: 2.9831138
• 摩尔折射率: 88.8004 cm^3
• 极化性: 34.373474 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.52
• LOG S: -4.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5