2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide

• ChemBase编号: 324228
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1CC1)CCC)c1c(C)cccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C)CC1CC1
• InChI: InChI=1S/C25H34N2O3/c1-3-14-26(17-19-12-13-19)22(28)15-25(21-11-7-4-8-18(21)2)16-23(29)27(24(25)30)20-9-5-6-10-20/h4,7-8,11,19-20H,3,5-6,9-10,12-17H2,1-2H3
• InChIKey: HFUUMAQSRGQBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(cyclopropylmethyl)-N-propylacetamide
• 别名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(cyclopropylmethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.755776
• LogD (pH = 7.4): 3.7557764
• Log P: 3.7557764
• 摩尔折射率: 116.8996 cm^3
• 极化性: 45.541447 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6