(1S,5R)-3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 477540
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)CC=C(C)C)c(ccc2)O
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C21H26N4O3/c1-14(2)7-9-24-17-6-5-15(21(24)28)11-23(13-17)12-16-10-19(27)25-8-3-4-18(26)20(25)22-16/h3-4,7-8,10,15,17,26H,5-6,9,11-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: YLOCBZFNXBMXSA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 9-hydroxy-2-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.582186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0229223
• LogD (pH = 7.4): 0.7078735
• Log P: 1.1376971
• 摩尔折射率: 110.649 cm^3
• 极化性: 40.827217 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.01
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 4