2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 378185
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N(Cc1c2c(nccc2)ccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H27N3O3/c1-18-7-3-4-10-22(18)27(16-25(32)30(26(27)33)20-12-13-20)15-24(31)29(2)17-19-8-5-11-23-21(19)9-6-14-28-23/h3-11,14,20H,12-13,15-17H2,1-2H3
• InChIKey: KOSYMCWPFZRBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.569576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.070774
• LogD (pH = 7.4): 3.0886264
• Log P: 3.088859
• 摩尔折射率: 125.0169 cm^3
• 极化性: 49.589787 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.07
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6