1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 361870
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2c(OC)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCC2c2ccccc2OC)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C29H34N2O5/c1-35-24-15-7-5-12-21(24)23-14-9-17-30(23)26(32)18-29(22-13-6-8-16-25(22)36-2)19-27(33)31(28(29)34)20-10-3-4-11-20/h5-8,12-13,15-16,20,23H,3-4,9-11,14,17-19H2,1-2H3
• InChIKey: MITOSQRLCKYGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-methoxyphenyl)-3-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493368
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4571424
• LogD (pH = 7.4): 3.4571424
• Log P: 3.4571424
• 摩尔折射率: 135.394 cm^3
• 极化性: 52.88542 Å^3
• 极化表面积: 76.15 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: 3.59
• LOG S: -5.36
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5