6'-methyl-7'-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

• ChemBase编号: 224793
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C25H31NO4/c1-17-19(7-8-23(27)26-13-5-6-14-26)24(28)29-22-16-21-18(15-20(17)22)9-12-25(30-21)10-3-2-4-11-25/h15-16H,2-14H2,1H3
• InChIKey: RRTGDWSPUPAOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-methyl-7'-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• IUPAC传统名: 6'-methyl-7'-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

登记号

• PubChem SID: 164280703
• PubChem CID: 52905320

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1432314
• LogD (pH = 7.4): 4.1432323
• Log P: 4.1432323
• 摩尔折射率: 115.4893 cm^3
• 极化性: 44.78364 Å^3
• 极化表面积: 55.84 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: Rare Derivatives of Natural Compounds