3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 227636
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C27H30N2O4/c1-18-21(7-8-25(30)29-17-19-6-5-13-28-16-19)26(31)32-24-15-23-20(14-22(18)24)9-12-27(33-23)10-3-2-4-11-27/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,29,30)
• InChIKey: JOMGKYDSHVZWMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283546
• PubChem CID: 71754760

理论计算性质

• Acid pKa: 14.82402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9480202
• LogD (pH = 7.4): 4.019546
• Log P: 4.02056
• 摩尔折射率: 125.5073 cm^3
• 极化性: 48.67907 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 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