1-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 216589
• 分子式: C26H31NO6
• 平均质量: 453.52744
• 单一同位素质量: 453.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C26H31NO6/c1-16-19-13-18-5-10-26(8-3-2-4-9-26)33-21(18)15-22(19)32-25(31)20(16)14-23(28)27-11-6-17(7-12-27)24(29)30/h13,15,17H,2-12,14H2,1H3,(H,29,30)
• InChIKey: OZVBODHJCMJBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164272499
• PubChem CID: 16406869

理论计算性质

• Acid pKa: 3.8625023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7241162
• LogD (pH = 7.4): 0.1334148
• Log P: 3.3659768
• 摩尔折射率: 121.7292 cm^3
• 极化性: 47.174854 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds