methyl 2-{3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 551264
• 分子式: C21H28N2O6S
• 平均质量: 436.52182
• 单一同位素质量: 436.16680763
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NC(C(=O)OC)CCSC)CCC1=O
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O6S/c1-27-20(26)15(7-10-30-2)22-18(24)5-8-21(9-6-19(25)23-21)12-14-3-4-16-17(11-14)29-13-28-16/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: RQAPUFMTHOYJHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-{3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}methioninate

理论计算性质

JChem

• Acid pKa: 12.082927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3047547
• LogD (pH = 7.4): 1.304747
• Log P: 1.304755
• 摩尔折射率: 111.6464 cm^3
• 极化性: 44.162376 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 9