(4S,6R)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 823837
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: C1(=S)N[C@H](C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)C[C@H](N1)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)[C@@H]1C[C@@H](C)NC(=S)N1)C
• InChI: InChI=1S/C17H19N3O3S/c1-8-5-15(21)23-14-4-9(2)12(7-11(8)14)19-16(22)13-6-10(3)18-17(24)20-13/h4-5,7,10,13H,6H2,1-3H3,(H,19,22)(H2,18,20,24)/t10-,13+/m1/s1
• InChIKey: WTFPONFUSNBRCB-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-(4,7-dimethyl-2-oxochromen-6-yl)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.428348
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.025569
• LogD (pH = 7.4): 2.0255685
• Log P: 2.025569
• 摩尔折射率: 97.1631 cm^3
• 极化性: 36.534847 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 2