(12S)-5-cyclohexyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-13-carbaldehyde

• ChemBase编号: 185533
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c12n3c4c(c(=O)c1CC[C@@H]2N(C=O)CC3)cc(cc4)C1CCCCC1
• Canonical SMILES: O=CN1CCn2c3[C@@H]1CCc3c(=O)c1c2ccc(c1)C1CCCCC1
• InChI: InChI=1S/C21H24N2O2/c24-13-22-10-11-23-18-8-6-15(14-4-2-1-3-5-14)12-17(18)21(25)16-7-9-19(22)20(16)23/h6,8,12-14,19H,1-5,7,9-11H2/t19-/m0/s1
• InChIKey: VUKBWFIIJBPOAK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (12S)-5-cyclohexyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbaldehyde
• IUPAC传统名: (12S)-5-cyclohexyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraene-13-carbaldehyde

登记号

• PubChem SID: 164241443
• PubChem CID: 877147

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1977828
• LogD (pH = 7.4): 3.197785
• Log P: 3.197785
• 摩尔折射率: 99.2431 cm^3
• 极化性: 37.11037 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds