(10R)-5-{[(4-methylphenyl)methyl]sulfanyl}-2,9-dioxo-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide

• ChemBase编号: 225150
• 分子式: C19H19N3O3S2
• 平均质量: 401.50246
• 单一同位素质量: 401.08678348
• SMILES: c12c(c(c(s2)SCc2ccc(cc2)C)C(=O)N)NC(=O)[C@@H]2N(C1=O)CCC2
• Canonical SMILES: O=C1Nc2c(C(=O)N)c(sc2C(=O)N2[C@@H]1CCC2)SCc1ccc(cc1)C
• InChI: InChI=1S/C19H19N3O3S2/c1-10-4-6-11(7-5-10)9-26-19-13(16(20)23)14-15(27-19)18(25)22-8-2-3-12(22)17(24)21-14/h4-7,12H,2-3,8-9H2,1H3,(H2,20,23)(H,21,24)/t12-/m1/s1
• InChIKey: UFTMJQTUYZMLOC-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (10R)-5-{[(4-methylphenyl)methyl]sulfanyl}-2,9-dioxo-4-thia-1,8-diazatricyclo[8.3.0.0^3,^7]trideca-3(7),5-diene-6-carboxamide
• IUPAC传统名: (10R)-5-{[(4-methylphenyl)methyl]sulfanyl}-2,9-dioxo-4-thia-1,8-diazatricyclo[8.3.0.0^3,^7]trideca-3(7),5-diene-6-carboxamide

登记号

• PubChem SID: 164281060
• PubChem CID: 56723714

理论计算性质

• Acid pKa: 10.778837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8198805
• LogD (pH = 7.4): 3.8197129
• Log P: 3.8198826
• 摩尔折射率: 108.1101 cm^3
• 极化性: 39.953934 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds