N,N-dimethyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 314829
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: C(=O)(N1C(c2sc(C(=O)N(C)C)cc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C18H21N3O2S2/c1-20(2)18(23)15-9-8-14(25-15)13-7-5-11-21(13)17(22)12-6-4-10-19-16(12)24-3/h4,6,8-10,13H,5,7,11H2,1-3H3
• InChIKey: SBZFZSQRDMDKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8093176
• LogD (pH = 7.4): 2.809588
• Log P: 2.8095913
• 摩尔折射率: 103.2149 cm^3
• 极化性: 38.614346 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4