(1S,12S,14R)-4-butyl-14-hydroxy-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-4-ium iodide

• ChemBase编号: 184753
• 分子式: C21H30INO3
• 平均质量: 471.37227
• 单一同位素质量: 471.12704183
• SMILES: [C@]123c4c(O[C@H]1C[C@H](C=C2)O)c(ccc4C[N+](CC3)(CCCC)C)OC.[I-]
• Canonical SMILES: CCCC[N+]1(C)CC[C@@]23c4c(C1)ccc(c4O[C@H]3C[C@H](C=C2)O)OC.[I-]
• InChI: InChI=1S/C21H30NO3.HI/c1-4-5-11-22(2)12-10-21-9-8-16(23)13-18(21)25-20-17(24-3)7-6-15(14-22)19(20)21;/h6-9,16,18,23H,4-5,10-14H2,1-3H3;1H/q+1;/p-1/t16-,18-,21-,22?;/m0./s1
• InChIKey: SDTOEVOZQCSNTA-WIWFMKPKSA-M

名称和登记号

名称

• IUPAC标准名: (1S,12S,14R)-4-butyl-14-hydroxy-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-4-ium iodide
• IUPAC传统名: (1S,12S,14R)-4-butyl-14-hydroxy-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-4-ium iodide

登记号

• PubChem SID: 164240663
• PubChem CID: 15127797

理论计算性质

• Acid pKa: 14.810284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6753948
• LogD (pH = 7.4): -1.6753945
• Log P: -1.6753948
• 摩尔折射率: 112.0921 cm^3
• 极化性: 38.94503 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds