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

• ChemBase编号: 327523
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N[C@@H](c2cc(OC)ccc2)C)CCC1=O
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C24H29FN2O4/c1-16(17-5-4-6-19(13-17)30-2)26-22(28)9-11-24(12-10-23(29)27-24)15-18-14-20(31-3)7-8-21(18)25/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,28)(H,27,29)/t16-,24?/m1/s1
• InChIKey: SNGYAJBQOOUBEB-YAOANENCSA-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-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.3800745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8058589
• LogD (pH = 7.4): 2.8058586
• Log P: 2.805859
• 摩尔折射率: 115.6174 cm^3
• 极化性: 44.735542 Å^3
• 极化表面积: 76.66 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: 3.04
• LOG S: -3.26
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7