2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one

• ChemBase编号: 201253
• 分子式: C28H39NO4
• 平均质量: 453.61356
• 单一同位素质量: 453.28790873
• SMILES: c12C(CC(=O)C3(CC4=C(CC3C)CCCC4(C)C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2(C)CC3=C(CC2C)CCCC3(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C28H39NO4/c1-17-12-18-8-7-10-27(2,3)20(18)15-28(17,4)23(30)14-21-24-19(9-11-29(21)5)13-22-25(26(24)31-6)33-16-32-22/h13,17,21H,7-12,14-16H2,1-6H3
• InChIKey: NHRVEPPXQUAVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one
• IUPAC传统名: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

登记号

• PubChem SID: 164257163
• PubChem CID: 3473766

理论计算性质

• Acid pKa: 17.963432
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0589724
• LogD (pH = 7.4): 5.457314
• Log P: 5.618296
• 摩尔折射率: 130.5016 cm^3
• 极化性: 51.23129 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds