2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N,N-diethylacetamide

• ChemBase编号: 314235
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC)CC)c1ccccc1)CC1CCCCC1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1)CC
• InChI: InChI=1S/C23H32N2O3/c1-3-24(4-2)20(26)15-23(19-13-9-6-10-14-19)16-21(27)25(22(23)28)17-18-11-7-5-8-12-18/h6,9-10,13-14,18H,3-5,7-8,11-12,15-17H2,1-2H3
• InChIKey: MVNXWEGWNLVVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N,N-diethylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.605452
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0556445
• LogD (pH = 7.4): 3.0556448
• Log P: 3.0556448
• 摩尔折射率: 109.4728 cm^3
• 极化性: 42.663876 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.45
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5