5-({12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}methylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase编号: 199081
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3N(C=C1C(=O)OC(OC1=O)(C)C)CC2
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=CN1CCn2c3C1CCCc3c1c2ccc(c1)C1CCCCC1
• InChI: InChI=1S/C27H32N2O4/c1-27(2)32-25(30)21(26(31)33-27)16-28-13-14-29-22-12-11-18(17-7-4-3-5-8-17)15-20(22)19-9-6-10-23(28)24(19)29/h11-12,15-17,23H,3-10,13-14H2,1-2H3
• InChIKey: LZMZQJJMHUSGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}methylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC传统名: 5-({12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}methylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

登记号

• PubChem SID: 164254991
• PubChem CID: 3763105

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.77967
• LogD (pH = 7.4): 5.7819915
• Log P: 5.782021
• 摩尔折射率: 126.1907 cm^3
• 极化性: 49.784565 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds