2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[2-(4-methylphenyl)propan-2-yl]acetamide

• ChemBase编号: 347679
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C1(=S)N[C@H](CC(=O)NC(c2ccc(cc2)C)(C)C)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NC(c2ccc(cc2)C)(C)C)NC(=S)N1
• InChI: InChI=1S/C17H25N3OS/c1-11-5-7-13(8-6-11)17(3,4)20-15(21)10-14-9-12(2)18-16(22)19-14/h5-8,12,14H,9-10H2,1-4H3,(H,20,21)(H2,18,19,22)/t12-,14+/m1/s1
• InChIKey: JTBRASJUELSPKR-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[2-(4-methylphenyl)propan-2-yl]acetamide
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[2-(4-methylphenyl)propan-2-yl]acetamide
• 别名: N-[1-methyl-1-(4-methylphenyl)ethyl]-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.103931
• 质子受体: 1
• 质子供体: 3
• LogD (pH = 5.5): 2.4049404
• LogD (pH = 7.4): 2.4049404
• Log P: 2.4049404
• 摩尔折射率: 94.126 cm^3
• 极化性: 36.700356 Å^3
• 极化表面积: 53.16 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: 1
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.86
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 4