(Z)-N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene)hydroxylamine

• ChemBase编号: 190739
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/C=C/C1C(=CCCC1(C)C)C
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\C=C\C1C(=CCCC1(C)C)C
• InChI: InChI=1S/C25H34N2O4/c1-16-7-6-11-25(2,3)19(16)9-8-18(26-28)14-20-22-17(10-12-27(20)4)13-21-23(24(22)29-5)31-15-30-21/h7-9,13,19-20,28H,6,10-12,14-15H2,1-5H3/b9-8?,26-18+
• InChIKey: SVSPODGIYWQUSW-WCIDBKIISA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene)hydroxylamine
• IUPAC传统名: (Z)-N-(1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene)hydroxylamine

登记号

• PubChem SID: 164246649
• PubChem CID: 42648567

理论计算性质

• Acid pKa: 10.572878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5301373
• LogD (pH = 7.4): 4.2438316
• Log P: 4.7469635
• 摩尔折射率: 123.8613 cm^3
• 极化性: 47.539917 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E & Diastereomers
• 分类: Rare Derivatives of Natural Compounds