3-{2,8-dihydrospiro[[1,3]dioxolo[4,5-g]isoquinoline-7,1'-cyclohexane]-5-yl}-2H-chromen-2-one

• ChemBase编号: 194352
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: c1(C2=NC3(Cc4c2cc2c(c4)OCO2)CCCCC3)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C1=NC2(CCCCC2)Cc2c1cc1OCOc1c2
• InChI: InChI=1S/C24H21NO4/c26-23-18(10-15-6-2-3-7-19(15)29-23)22-17-12-21-20(27-14-28-21)11-16(17)13-24(25-22)8-4-1-5-9-24/h2-3,6-7,10-12H,1,4-5,8-9,13-14H2
• InChIKey: MAUKZSNVJQDCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,8-dihydrospiro[[1,3]dioxolo[4,5-g]isoquinoline-7,1'-cyclohexane]-5-yl}-2H-chromen-2-one
• IUPAC传统名: 3-{2,8-dihydrospiro[[1,3]dioxolo[4,5-g]isoquinoline-7,1'-cyclohexane]-5-yl}chromen-2-one

登记号

• PubChem SID: 164250262
• PubChem CID: 1081485

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.739999
• LogD (pH = 7.4): 4.747247
• Log P: 4.7473407
• 摩尔折射率: 108.3741 cm^3
• 极化性: 41.664555 Å^3
• 极化表面积: 57.12 Å^2
• 可自由旋转的化学键: 1
• 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