N-ethyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 324839
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CC
• Canonical SMILES: CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-5-21(9-13-19-14(23-20-13)6-10(2)3)15(22)8-12-7-11(4)17-16(24)18-12/h10-12H,5-9H2,1-4H3,(H2,17,18,24)/t11-,12+/m1/s1
• InChIKey: PBPURFFFLRIMHK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7539978
• LogD (pH = 7.4): 1.7539978
• Log P: 1.7539979
• 摩尔折射率: 98.0171 cm^3
• 极化性: 37.34803 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7