(5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one

• ChemBase编号: 187679
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: c12C(CC(=O)C(=C)C/C=C(/CCC=C(C)C)\C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(=C)C/C=C(/CCC=C(C)C)\C)C)cc2c1OCO2
• InChI: InChI=1S/C26H35NO4/c1-17(2)8-7-9-18(3)10-11-19(4)22(28)15-21-24-20(12-13-27(21)5)14-23-25(26(24)29-6)31-16-30-23/h8,10,14,21H,4,7,9,11-13,15-16H2,1-3,5-6H3/b18-10+
• InChIKey: XHSRFCRGSWRBSP-VCHYOVAHSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one
• IUPAC传统名: (5E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-one

登记号

• PubChem SID: 164243589
• PubChem CID: 5796691

理论计算性质

• Acid pKa: 18.463625
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.020728
• LogD (pH = 7.4): 5.3992853
• Log P: 5.551185
• 摩尔折射率: 126.1547 cm^3
• 极化性: 48.526997 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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