3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]propanamide

• ChemBase编号: 739222
• 分子式: C22H27FN2O3S
• 平均质量: 418.5247832
• 单一同位素质量: 418.17264195
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NC(Cc2cscc2)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(Cc2cscc2)C)CCC(=O)N1
• InChI: InChI=1S/C22H27FN2O3S/c1-15(11-17-7-10-29-14-17)24-20(26)5-8-22(9-6-21(27)25-22)13-16-3-4-18(23)19(12-16)28-2/h3-4,7,10,12,14-15H,5-6,8-9,11,13H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: QPJGYJPBVNNMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(thiophen-3-yl)propan-2-yl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-methyl-2-(3-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.509026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0326333
• LogD (pH = 7.4): 3.032633
• Log P: 3.0326335
• 摩尔折射率: 111.015 cm^3
• 极化性: 42.735985 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.63
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8