(4S,6R)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 603725
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: C1(=S)N[C@H](C(=O)Nc2c(NC(=O)C(C)C)cc(cc2)OC)C[C@H](N1)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)[C@@H]1C[C@@H](C)NC(=S)N1
• InChI: InChI=1S/C17H24N4O3S/c1-9(2)15(22)20-13-8-11(24-4)5-6-12(13)19-16(23)14-7-10(3)18-17(25)21-14/h5-6,8-10,14H,7H2,1-4H3,(H,19,23)(H,20,22)(H2,18,21,25)/t10-,14+/m1/s1
• InChIKey: QTUJAKDICVZGEL-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-N-[4-methoxy-2-(2-methylpropanamido)phenyl]-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-N-[2-(isobutyrylamino)-4-methoxyphenyl]-6-methyl-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.28281
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.7262003
• LogD (pH = 7.4): 1.726195
• Log P: 1.7262003
• 摩尔折射率: 102.8769 cm^3
• 极化性: 38.646122 Å^3
• 极化表面积: 91.49 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: 3
• 质子供体: 4
• Log P: 1.05
• LOG S: -2.75
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5