(12R)-17-hydroxy-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium iodide

• ChemBase编号: 191929
• 分子式: C19H20INO3
• 平均质量: 437.27147
• 单一同位素质量: 437.04879151
• SMILES: c12c3c4c(C[C@H]1[N+](CCc2cc1c3OCO1)(C)C)ccc(c4)O.[I-]
• Canonical SMILES: Oc1ccc2c(c1)c1c3OCOc3cc3c1[C@@H](C2)[N+](C)(C)CC3.[I-]
• InChI: InChI=1S/C19H19NO3.HI/c1-20(2)6-5-12-8-16-19(23-10-22-16)18-14-9-13(21)4-3-11(14)7-15(20)17(12)18;/h3-4,8-9,15H,5-7,10H2,1-2H3;1H/t15-;/m1./s1
• InChIKey: ZFRFXRVUWCAHGJ-XFULWGLBSA-N

名称和登记号

名称

• IUPAC标准名: (12R)-17-hydroxy-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium iodide
• IUPAC传统名: (12R)-17-hydroxy-11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium iodide

登记号

• PubChem SID: 164247839
• PubChem CID: 52993732

理论计算性质

• Acid pKa: 9.816722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1387959
• LogD (pH = 7.4): -0.9800005
• Log P: -1.1412565
• 摩尔折射率: 99.6877 cm^3
• 极化性: 35.233437 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 0
• 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: Genuine Natural Compounds