2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide

• ChemBase编号: 366372
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cc2nccnc2cc1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nccn2)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C27H27ClN4O3/c1-31(17-18-10-11-22-23(14-18)30-13-12-29-22)24(33)15-27(20-8-4-5-9-21(20)28)16-25(34)32(26(27)35)19-6-2-3-7-19/h4-5,8-14,19H,2-3,6-7,15-17H2,1H3
• InChIKey: BIPPDWOWEKZYGV-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-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2367327
• LogD (pH = 7.4): 3.2367969
• Log P: 3.2367976
• 摩尔折射率: 131.4536 cm^3
• 极化性: 52.48239 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.61
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6