(1S,9S)-11-(2-{[4-hydroxy-5-(3-methylbutyl)-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: 204440
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)CCC(C)C)O
• Canonical SMILES: CC(CCc1c(O)nc([nH]c1=O)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C22H28N4O4S/c1-13(2)6-7-16-20(29)23-22(24-21(16)30)31-12-19(28)25-9-14-8-15(11-25)17-4-3-5-18(27)26(17)10-14/h3-5,13-15H,6-12H2,1-2H3,(H2,23,24,29,30)
• InChIKey: RRPZKGOVHLYLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(2-{[4-hydroxy-5-(3-methylbutyl)-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-{[4-hydroxy-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164260350
• PubChem CID: 1427853

理论计算性质

• Acid pKa: 7.718556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.734561
• LogD (pH = 7.4): 1.5668939
• Log P: 1.7371776
• 摩尔折射率: 131.3389 cm^3
• 极化性: 45.723324 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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