(9S)-5-hydroxy-4,15,16-trimethoxy-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: 305102
• 分子式: C21H26NO4+
• 平均质量: 356.43544
• 单一同位素质量: 356.18618332
• SMILES: c1(c(c2c3c(c1)CC[N+]([C@H]3Cc1c2cc(c(c1)O)OC)(C)C)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3[N+](CC2)(C)C)O
• InChI: InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
• InChIKey: FGUCOPALAZXICJ-HNNXBMFYSA-O

名称和登记号

名称

• IUPAC标准名: (9S)-5-hydroxy-4,15,16-trimethoxy-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: (9S)-5-hydroxy-4,15,16-trimethoxy-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: Xanthoplanine

登记号

• CAS号: 6872-88-4

理论计算性质

• Acid pKa: 9.597712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2327706
• LogD (pH = 7.4): -0.96682143
• Log P: -1.2375038
• 摩尔折射率: 113.3104 cm^3
• 极化性: 40.31923 Å^3
• 极化表面积: 47.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Brown powder