(4S,6R)-6-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-sulfanylidene-1,3-diazinane-4-carboxamide

• ChemBase编号: 442591
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)[C@@H]2C[C@@H](C)NC(=S)N2)sc2c1CCCC2
• InChI: InChI=1S/C16H22N4O2S2/c1-8-7-10(19-16(23)18-8)13(21)20-15-12(14(22)17-2)9-5-3-4-6-11(9)24-15/h8,10H,3-7H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23)/t8-,10+/m1/s1
• InChIKey: QUDJGDDVXYWVNA-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-6-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
• IUPAC传统名: (4S,6R)-6-methyl-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-sulfanylidene-1,3-diazinane-4-carboxamide
• 别名: (4S*,6R*)-6-methyl-N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-2-thioxohexahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.131975
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.6580775
• LogD (pH = 7.4): 2.657323
• Log P: 2.658087
• 摩尔折射率: 100.0104 cm^3
• 极化性: 37.41612 Å^3
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 4
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 3