methyl 2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 506460
• 分子式: C21H29FN2O5S
• 平均质量: 440.5287632
• 单一同位素质量: 440.17812126
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC(C(=O)OC)CCSC)CCC1=O
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C21H29FN2O5S/c1-28-15-5-4-14(16(22)12-15)13-21(10-7-19(26)24-21)9-6-18(25)23-17(8-11-30-3)20(27)29-2/h4-5,12,17H,6-11,13H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: DHHZRWLRNTYZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-{3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}methioninate

理论计算性质

JChem

• Acid pKa: 11.685003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6665517
• LogD (pH = 7.4): 1.6665322
• Log P: 1.6665522
• 摩尔折射率: 112.5591 cm^3
• 极化性: 43.896187 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 9