2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 491090
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C1(=S)N[C@H](CC(=O)N(CC#Cc2ccccc2)CC=C)C[C@H](N1)C
• Canonical SMILES: C=CCN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H23N3OS/c1-3-11-22(12-7-10-16-8-5-4-6-9-16)18(23)14-17-13-15(2)20-19(24)21-17/h3-6,8-9,15,17H,1,11-14H2,2H3,(H2,20,21,24)/t15-,17+/m1/s1
• InChIKey: JYGOBWYFWPICDW-WBVHZDCISA-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-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-(3-phenylprop-2-yn-1-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): 2.6231372
• LogD (pH = 7.4): 2.6231372
• Log P: 2.6231372
• 摩尔折射率: 99.7191 cm^3
• 极化性: 39.12236 Å^3
• 极化表面积: 44.37 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: 1
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7