N-methyl-5-[1-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 738707
• 分子式: C20H24N2O2S2
• 平均质量: 388.54676
• 单一同位素质量: 388.12792002
• SMILES: N1(C(c2sc(C(=O)NC)cc2)CCC1)C(=O)CSCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C20H24N2O2S2/c1-14-6-3-4-7-15(14)12-25-13-19(23)22-11-5-8-16(22)17-9-10-18(26-17)20(24)21-2/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H,21,24)
• InChIKey: OSSWGUZWSAXUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-[1-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-methyl-5-(1-{[(2-methylbenzyl)thio]acetyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4744298
• LogD (pH = 7.4): 3.4744296
• Log P: 3.4744298
• 摩尔折射率: 108.9154 cm^3
• 极化性: 41.46759 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6