3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 447978
• 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)CCOC)(CC(=O)N1CC(OCc2ccccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)OCc1ccccc1)c1ccccc1F
• InChI: InChI=1S/C27H31FN2O5/c1-34-15-14-30-25(32)17-27(26(30)33,22-11-5-6-12-23(22)28)16-24(31)29-13-7-10-21(18-29)35-19-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-19H2,1H3
• InChIKey: ZIOJONBWZCJUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[3-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[3-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.466534
• LogD (pH = 7.4): 2.4665341
• Log P: 2.4665341
• 摩尔折射率: 128.3578 cm^3
• 极化性: 49.655975 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: 3.43
• LOG S: -5.21
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8