(1S,9S)-11-(2-{[1-(4-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 204416
• 分子式: C23H21ClN4O4S
• 平均质量: 484.95524
• 单一同位素质量: 484.09720385
• SMILES: c1(n(c(=O)cc(n1)O)c1ccc(cc1)Cl)SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Clc1ccc(cc1)n1c(=O)cc(nc1SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C23H21ClN4O4S/c24-16-4-6-17(7-5-16)28-21(31)9-19(29)25-23(28)33-13-22(32)26-10-14-8-15(12-26)18-2-1-3-20(30)27(18)11-14/h1-7,9,14-15,29H,8,10-13H2
• InChIKey: IAROKPQUZIMSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(2-{[1-(4-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(2-{[1-(4-chlorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164260326
• PubChem CID: 16401131

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.96076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1918077
• LogD (pH = 7.4): 1.6329707
• Log P: 2.2065814
• 摩尔折射率: 138.1093 cm^3
• 极化性: 47.99379 Å^3
• 极化表面积: 93.52 Å^2

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds