2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 364161
• 分子式: C27H31FN2O5
• 平均质量: 482.5438432
• 单一同位素质量: 482.22170032
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cc(c(cc1)OC)OC)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C27H31FN2O5/c1-29(17-18-11-12-22(34-2)23(13-18)35-3)24(31)15-27(19-7-6-8-20(28)14-19)16-25(32)30(26(27)33)21-9-4-5-10-21/h6-8,11-14,21H,4-5,9-10,15-17H2,1-3H3
• InChIKey: CSUZZRBWEONWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(3,4-dimethoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1342797
• LogD (pH = 7.4): 3.13428
• Log P: 3.13428
• 摩尔折射率: 128.3992 cm^3
• 极化性: 49.62667 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 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: -5.32
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6