(1S,9R)-11-{3-[(3,5-dimethylphenyl)methyl]butanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 183678
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: n12c([C@@H]3CN(C(=O)CC(Cc4cc(cc(c4)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H30N2O2/c1-16-7-17(2)9-19(8-16)10-18(3)11-24(28)25-13-20-12-21(15-25)22-5-4-6-23(27)26(22)14-20/h4-9,18,20-21H,10-15H2,1-3H3
• InChIKey: SOEFXGRFVYTYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{3-[(3,5-dimethylphenyl)methyl]butanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{3-[(3,5-dimethylphenyl)methyl]butanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164239588
• PubChem CID: 16395771

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3674178
• LogD (pH = 7.4): 3.3674276
• Log P: 3.3674276
• 摩尔折射率: 115.0491 cm^3
• 极化性: 43.07321 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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