1-{bicyclo[2.2.1]heptan-2-yl}-3-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]propan-2-one

• ChemBase编号: 214829
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C\1(=C\C(=O)CC2C3CC(C2)CC3)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(/C=C/1\NCCc2c1cc1OCOc1c2)CC1CC2CC1CC2
• InChI: InChI=1S/C20H23NO3/c22-16(7-15-6-12-1-2-13(15)5-12)9-18-17-10-20-19(23-11-24-20)8-14(17)3-4-21-18/h8-10,12-13,15,21H,1-7,11H2/b18-9-
• InChIKey: CBAXMSGGEBAKNN-NVMNQCDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{bicyclo[2.2.1]heptan-2-yl}-3-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]propan-2-one
• IUPAC传统名: 1-{bicyclo[2.2.1]heptan-2-yl}-3-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]propan-2-one

登记号

• PubChem SID: 164270739
• PubChem CID: 16405500

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1291199
• LogD (pH = 7.4): 3.138414
• Log P: 3.1385336
• 摩尔折射率: 92.4832 cm^3
• 极化性: 35.502293 Å^3
• 极化表面积: 47.56 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