3-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 377981
• 分子式: C27H29ClN2O5
• 平均质量: 496.98256
• 单一同位素质量: 496.17649972
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(Oc2c(Cl)cccc2)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(CC2)Oc2ccccc2Cl)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H29ClN2O5/c1-34-20-10-6-18(7-11-20)27(17-25(32)30(26(27)33)19-8-9-19)16-24(31)29-14-12-21(13-15-29)35-23-5-3-2-4-22(23)28/h2-7,10-11,19,21H,8-9,12-17H2,1H3
• InChIKey: NWOWXLRQNVUUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7918944
• LogD (pH = 7.4): 2.7918947
• Log P: 2.7918947
• 摩尔折射率: 130.694 cm^3
• 极化性: 51.124966 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: 2.92
• LOG S: -5.89
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6