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

• ChemBase编号: 389098
• 分子式: C28H33FN2O5
• 平均质量: 496.5704232
• 单一同位素质量: 496.23735039
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCc1cc(c(cc1)OC)OC)C)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CCN(C(=O)CC2(CC(=O)N(C2=O)C2CCCC2)c2cccc(c2)F)C)ccc1OC
• InChI: InChI=1S/C28H33FN2O5/c1-30(14-13-19-11-12-23(35-2)24(15-19)36-3)25(32)17-28(20-7-6-8-21(29)16-20)18-26(33)31(27(28)34)22-9-4-5-10-22/h6-8,11-12,15-16,22H,4-5,9-10,13-14,17-18H2,1-3H3
• InChIKey: PLKCCEQYJYUDPV-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-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
• 别名: 2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.574839
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.422941
• LogD (pH = 7.4): 3.422941
• Log P: 3.422941
• 摩尔折射率: 133.1542 cm^3
• 极化性: 51.463158 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.23
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7