14,14-dimethyl-9-(2-phenylacetyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 185682
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1cnccc1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(c1cccnc1)N(C(=O)Cc1ccccc1)c1c(N2)cccc1
• InChI: InChI=1S/C28H27N3O2/c1-28(2)16-22-26(24(32)17-28)27(20-11-8-14-29-18-20)31(23-13-7-6-12-21(23)30-22)25(33)15-19-9-4-3-5-10-19/h3-14,18,27,30H,15-17H2,1-2H3
• InChIKey: VRJMRNQSILBZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,14-dimethyl-9-(2-phenylacetyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 14,14-dimethyl-9-(2-phenylacetyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164241592
• PubChem CID: 2864800

理论计算性质

• Acid pKa: 12.217656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7531931
• LogD (pH = 7.4): 3.8157883
• Log P: 3.8166718
• 摩尔折射率: 131.0984 cm^3
• 极化性: 49.588676 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds