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

• ChemBase编号: 476736
• 分子式: C16H23N3OS2
• 平均质量: 337.50332
• 单一同位素质量: 337.12825437
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2c(ccs2)C)C2CC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H23N3OS2/c1-10-5-6-22-14(10)9-19(13-3-4-13)15(20)8-12-7-11(2)17-16(21)18-12/h5-6,11-13H,3-4,7-9H2,1-2H3,(H2,17,18,21)/t11-,12+/m1/s1
• InChIKey: ILKJIPIZHQBGEP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-cyclopropyl-N-[(3-methyl-2-thienyl)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: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.3099105
• LogD (pH = 7.4): 2.3099108
• Log P: 2.3099108
• 摩尔折射率: 94.0668 cm^3
• 极化性: 36.453407 Å^3
• 极化表面积: 44.37 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: 1
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.69
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5