(9R)-15,16-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

• ChemBase编号: 306083
• 分子式: C20H24NO2+
• 平均质量: 310.41006
• 单一同位素质量: 310.18070401
• SMILES: c1(c(c2c3c(c1)CC[N+]([C@@H]3Cc1c2cccc1)(C)C)OC)OC
• Canonical SMILES: COc1cc2CC[N+]([C@H]3c2c(c1OC)c1ccccc1C3)(C)C
• InChI: InChI=1S/C20H24NO2/c1-21(2)10-9-14-12-17(22-3)20(23-4)19-15-8-6-5-7-13(15)11-16(21)18(14)19/h5-8,12,16H,9-11H2,1-4H3/q+1/t16-/m1/s1
• InChIKey: NJSAZXBJMATEKS-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (9R)-15,16-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
• IUPAC传统名: (9R)-15,16-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
• 别名: N-Methylnuciferine

登记号

• CAS号: 754919-24-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7762671
• LogD (pH = 7.4): -0.7762671
• Log P: -0.7762671
• 摩尔折射率: 104.8663 cm^3
• 极化性: 37.244556 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil