(4S,6R)-6-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 597039
• 分子式: C14H22N4OS2
• 平均质量: 326.48068
• 单一同位素质量: 326.12350334
• SMILES: n1c(c(sc1CCC)CNC(=O)[C@H]1NC(=S)N[C@@H](C1)C)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C
• InChI: InChI=1S/C14H22N4OS2/c1-4-5-12-17-9(3)11(21-12)7-15-13(19)10-6-8(2)16-14(20)18-10/h8,10H,4-7H2,1-3H3,(H,15,19)(H2,16,18,20)/t8-,10+/m1/s1
• InChIKey: XZXGFBOXSJTJJZ-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767261
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.299118
• LogD (pH = 7.4): 1.3003002
• Log P: 1.3003155
• 摩尔折射率: 88.6561 cm^3
• 极化性: 34.39621 Å^3
• 极化表面积: 66.05 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: 2
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.14
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5