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

• ChemBase编号: 610066
• 分子式: C21H27FN4O3S
• 平均质量: 434.5274832
• 单一同位素质量: 434.17878996
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCSc2nccn2C)CCC(=O)N1)F
• InChI: InChI=1S/C21H27FN4O3S/c1-26-11-9-24-20(26)30-12-10-23-18(27)5-7-21(8-6-19(28)25-21)14-15-13-16(29-2)3-4-17(15)22/h3-4,9,11,13H,5-8,10,12,14H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: WGLPYROKSVWPKH-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.254909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.60455
• LogD (pH = 7.4): 1.7793038
• Log P: 1.7821908
• 摩尔折射率: 114.4987 cm^3
• 极化性: 43.9045 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9