1-hydroxy-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 186990
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c12C(=O)c3c(C(=O)c1ccc(C(=O)N1C4CC(C1)(CC(C4)(C)C)C)c2O)cccc3
• Canonical SMILES: O=C(c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C25H25NO4/c1-24(2)10-14-11-25(3,12-24)13-26(14)23(30)18-9-8-17-19(22(18)29)21(28)16-7-5-4-6-15(16)20(17)27/h4-9,14,29H,10-13H2,1-3H3
• InChIKey: YEDGCJIQWJJFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1-hydroxy-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}anthracene-9,10-dione

登记号

• PubChem SID: 164242900
• PubChem CID: 3736240

理论计算性质

• Acid pKa: 8.199567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4234824
• LogD (pH = 7.4): 5.361049
• Log P: 5.424342
• 摩尔折射率: 114.5787 cm^3
• 极化性: 43.700546 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

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