(1S,9S)-11-[2-({5-[(4-fluorophenyl)methyl]-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: 205838
• 分子式: C24H23FN4O4S
• 平均质量: 482.5272232
• 单一同位素质量: 482.14240446
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)Cc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)Cc1c(O)nc([nH]c1=O)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H23FN4O4S/c25-17-6-4-14(5-7-17)9-18-22(32)26-24(27-23(18)33)34-13-21(31)28-10-15-8-16(12-28)19-2-1-3-20(30)29(19)11-15/h1-7,15-16H,8-13H2,(H2,26,27,32,33)
• InChIKey: JXYVYWRDFJPUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-({5-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164261748
• PubChem CID: 1427916

理论计算性质

• Acid pKa: 7.252978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8299265
• LogD (pH = 7.4): 1.4568858
• Log P: 1.8375272
• 摩尔折射率: 137.8997 cm^3
• 极化性: 47.648933 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 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