(1S,9S)-11-[(5-{bis[4-hydroxy-6-oxo-1-phenyl-2-(phenylamino)-1,6-dihydropyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 187048
• 分子式: C52H46N8O6
• 平均质量: 878.97164
• 单一同位素质量: 878.35403123
• SMILES: c1(c(=O)n(c(nc1O)Nc1ccccc1)c1ccccc1)C(c1c(=O)n(c(nc1O)Nc1ccccc1)c1ccccc1)c1cc(CN2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(c1c(O)nc(n(c1=O)c1ccccc1)Nc1ccccc1)c1c(O)nc(n(c1=O)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C52H46N8O6/c1-66-42-26-25-34(28-36(42)32-57-29-33-27-35(31-57)41-23-14-24-43(61)58(41)30-33)44(45-47(62)55-51(53-37-15-6-2-7-16-37)59(49(45)64)39-19-10-4-11-20-39)46-48(63)56-52(54-38-17-8-3-9-18-38)60(50(46)65)40-21-12-5-13-22-40/h2-26,28,33,35,44,62-63H,27,29-32H2,1H3,(H,53,55)(H,54,56)/t33?,35-/m0/s1
• InChIKey: CXHKRTTXGLJEHA-XZEQTHJSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(5-{bis[4-hydroxy-6-oxo-1-phenyl-2-(phenylamino)-1,6-dihydropyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[(5-{bis[4-hydroxy-6-oxo-1-phenyl-2-(phenylamino)pyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164242958
• PubChem CID: 16396723

理论计算性质

• Acid pKa: 6.773786
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 4.8353744
• LogD (pH = 7.4): 5.6248865
• Log P: 5.6882515
• 摩尔折射率: 275.064 cm^3
• 极化性: 95.36747 Å^3
• 极化表面积: 162.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds