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

• ChemBase编号: 380197
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1c2c(nccc2)ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(Cc2cccc3c2cccn3)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H31N3O4/c1-31(19-20-8-5-14-25-24(20)13-7-15-30-25)26(33)17-29(21-9-6-12-23(16-21)36-2)18-27(34)32(28(29)35)22-10-3-4-11-22/h5-9,12-16,22H,3-4,10-11,17-19H2,1-2H3
• InChIKey: WVRJNGDHRCTQCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2888186
• LogD (pH = 7.4): 3.306671
• Log P: 3.3069038
• 摩尔折射率: 135.6409 cm^3
• 极化性: 54.0203 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.41
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6