9-acetyl-14,14-dimethyl-10-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase编号: 190456
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C12=C(Nc3c(N(C1CC1C(C(=CC1)C)(C)C)C(=O)C)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(CC1CC=C(C1(C)C)C)N(C(=O)C)c1c(N2)cccc1
• InChI: InChI=1S/C26H34N2O2/c1-16-11-12-18(26(16,5)6)13-22-24-20(14-25(3,4)15-23(24)30)27-19-9-7-8-10-21(19)28(22)17(2)29/h7-11,18,22,27H,12-15H2,1-6H3
• InChIKey: UCEMHUZFLQDYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-acetyl-14,14-dimethyl-10-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC传统名: 9-acetyl-14,14-dimethyl-10-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

登记号

• PubChem SID: 164246366
• PubChem CID: 2874637

理论计算性质

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.570757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5720975
• LogD (pH = 7.4): 1.5720975
• Log P: 3.9803667
• 摩尔折射率: 124.1651 cm^3
• 极化性: 46.90614 Å^3

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds