(1S,9S)-11-{2-[(5-butyl-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: 205261
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)CCCC)O
• Canonical SMILES: CCCCc1c(O)nc([nH]c1=O)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H26N4O4S/c1-2-3-5-15-19(28)22-21(23-20(15)29)30-12-18(27)24-9-13-8-14(11-24)16-6-4-7-17(26)25(16)10-13/h4,6-7,13-14H,2-3,5,8-12H2,1H3,(H2,22,23,28,29)
• InChIKey: OSMULSLUVUBSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{2-[(5-butyl-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-[(5-butyl-4-hydroxy-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: 164261171
• PubChem CID: 16401328

理论计算性质

• Acid pKa: 7.6744504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.447263
• LogD (pH = 7.4): 1.2650732
• Log P: 1.4501586
• 摩尔折射率: 126.7903 cm^3
• 极化性: 43.889755 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