3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide

• ChemBase编号: 553207
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCSC)CCC1=O
• Canonical SMILES: CSCCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C18H25FN2O3S/c1-24-15-11-13(3-4-14(15)19)12-18(8-6-17(23)21-18)7-5-16(22)20-9-10-25-2/h3-4,11H,5-10,12H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: SCAHUQPBTYUBPA-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-[2-(methylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(methylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.553334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6148511
• LogD (pH = 7.4): 1.614851
• Log P: 1.6148514
• 摩尔折射率: 97.2487 cm^3
• 极化性: 37.554485 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: 1.71
• LOG S: -2.6
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7