N-[2-(methylsulfanyl)ethyl]-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 749148
• 分子式: C17H22N2OS3
• 平均质量: 366.56438
• 单一同位素质量: 366.08942633
• SMILES: s1c(C2N(Cc3cscc3)CCC2)ccc1C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1ccc(s1)C1CCCN1Cc1ccsc1
• InChI: InChI=1S/C17H22N2OS3/c1-21-10-7-18-17(20)16-5-4-15(23-16)14-3-2-8-19(14)11-13-6-9-22-12-13/h4-6,9,12,14H,2-3,7-8,10-11H2,1H3,(H,18,20)
• InChIKey: YAJXMJOVVRSMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-5-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[2-(methylthio)ethyl]-5-[1-(3-thienylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.4
• LOG S: -4.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2

JChem

• LogD (pH = 5.5): 1.4506096
• LogD (pH = 7.4): 3.19626
• Log P: 3.7971284
• 摩尔折射率: 101.3053 cm^3
• 极化性: 38.6694 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.942764
• 质子受体: 2
• 质子供体: 1