6,6-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 528551
• 分子式: C13H19N3O2S3
• 平均质量: 345.50386
• 单一同位素质量: 345.06393986
• SMILES: N1C(=O)C(SCC1C(=O)NCc1nc(sc1)CSC)(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C13H19N3O2S3/c1-13(2)12(18)16-9(6-21-13)11(17)14-4-8-5-20-10(15-8)7-19-3/h5,9H,4,6-7H2,1-3H3,(H,14,17)(H,16,18)
• InChIKey: UGIDFSXUQFWRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.496908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6852786
• LogD (pH = 7.4): 0.685024
• Log P: 0.6853323
• 摩尔折射率: 88.0527 cm^3
• 极化性: 34.40281 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5