2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 446189
• 分子式: C25H32ClN3O4
• 平均质量: 473.99228
• 单一同位素质量: 473.2081342
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CC1NC(=O)CC1)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C25H32ClN3O4/c1-16(2)28(15-17-11-12-21(30)27-17)22(31)13-25(19-9-5-6-10-20(19)26)14-23(32)29(24(25)33)18-7-3-4-8-18/h5-6,9-10,16-18H,3-4,7-8,11-15H2,1-2H3,(H,27,30)
• InChIKey: UKDPFIPNPLDHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.485324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2685075
• LogD (pH = 7.4): 2.2685075
• Log P: 2.2685077
• 摩尔折射率: 124.5751 cm^3
• 极化性: 48.747257 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.34
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6