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

• ChemBase编号: 331345
• 分子式: C29H29FN2O3
• 平均质量: 472.5505632
• 单一同位素质量: 472.21622102
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1c2c(ccc1)cccc2)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H29FN2O3/c1-31(19-21-11-8-10-20-9-2-5-14-23(20)21)26(33)17-29(24-15-6-7-16-25(24)30)18-27(34)32(28(29)35)22-12-3-4-13-22/h2,5-11,14-16,22H,3-4,12-13,17-19H2,1H3
• InChIKey: AKHJDWVCVWRBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4390993
• LogD (pH = 7.4): 4.4390993
• Log P: 4.4390993
• 摩尔折射率: 131.923 cm^3
• 极化性: 52.037872 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6