1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase编号: 187924
• 分子式: C29H37NO4
• 平均质量: 463.60838
• 单一同位素质量: 463.27225867
• SMILES: c12C(CC(=O)c3c4c(cc(c3)C(C)(C)C)C(CC4)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(cc3c2CCC3(C)C)C(C)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C29H37NO4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)23(31)15-22-25-17(9-11-30(22)6)12-24-26(27(25)32-7)34-16-33-24/h12-14,22H,8-11,15-16H2,1-7H3
• InChIKey: WXYFVBJAJSSMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC传统名: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

登记号

• PubChem SID: 164243834
• PubChem CID: 3724850

理论计算性质

• Acid pKa: 15.469564
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.721383
• LogD (pH = 7.4): 5.980739
• Log P: 6.0889034
• 摩尔折射率: 134.9825 cm^3
• 极化性: 52.331383 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds