1-ethyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 632929
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N2CCN(CCC2)CCCc2ccccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-23-17-19(16-20(23)25)21(26)24-13-7-12-22(14-15-24)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: QKERFXPFJFFWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
• 别名: 1-ethyl-4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.50178
• LogD (pH = 7.4): 0.24707997
• Log P: 1.3847185
• 摩尔折射率: 104.4888 cm^3
• 极化性: 40.36114 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6