3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(1H-indol-1-yl)ethyl]propanamide

• ChemBase编号: 411169
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: n1(ccc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCn2ccc3c2cccc3)CCC(=O)N1)F
• InChI: InChI=1S/C25H28FN3O3/c1-32-20-6-7-21(26)19(16-20)17-25(12-9-24(31)28-25)11-8-23(30)27-13-15-29-14-10-18-4-2-3-5-22(18)29/h2-7,10,14,16H,8-9,11-13,15,17H2,1H3,(H,27,30)(H,28,31)
• InChIKey: AJHYBCSOPJDMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(1H-indol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(indol-1-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1H-indol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.591638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.946641
• LogD (pH = 7.4): 2.946641
• Log P: 2.9466412
• 摩尔折射率: 120.195 cm^3
• 极化性: 47.391914 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.06
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 8