1-[1-(adamantan-1-yl)ethyl]-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 215810
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(n(nnn1)C(C12CC3CC(C2)CC(C1)C3)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2C(C23CC4CC(C3)CC(C2)C4)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H33N5O3/c1-14(25-10-15-6-16(11-25)8-17(7-15)12-25)30-24(26-27-28-30)21-20-18(4-5-29(21)2)9-19-22(23(20)31-3)33-13-32-19/h9,14-17,21H,4-8,10-13H2,1-3H3
• InChIKey: JEPDGFUKFTVEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(adamantan-1-yl)ethyl]-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[1-(adamantan-1-yl)ethyl]-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazole

登记号

• PubChem SID: 164271720
• PubChem CID: 4836959

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.5127738
• LogD (pH = 7.4): 3.6495645
• Log P: 3.6516197
• 摩尔折射率: 135.9052 cm^3
• 极化性: 47.902275 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 4
• 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