14-cyclooctyl-5,6-dihydroxy-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 227707
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c12c(c(=O)[nH]n1C1CCCCCCC1)c(c1c(n2)c2c(o1)c(c(cc2)O)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C24H29N3O4/c1-13(2)12-16-18-23(27(26-24(18)30)14-8-6-4-3-5-7-9-14)25-19-15-10-11-17(28)20(29)22(15)31-21(16)19/h10-11,13-14,28-29H,3-9,12H2,1-2H3,(H,26,30)
• InChIKey: CGAJEPIXKXMZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5,6-dihydroxy-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC传统名: 14-cyclooctyl-5,6-dihydroxy-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

登记号

• PubChem SID: 164283617
• PubChem CID: 71754830

理论计算性质

• Acid pKa: 7.1420684
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.7000093
• LogD (pH = 7.4): 5.267301
• Log P: 5.7112513
• 摩尔折射率: 128.4875 cm^3
• 极化性: 47.073917 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds