(1S)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

• ChemBase编号: 181486
• 分子式: C17H20INO2
• 平均质量: 397.25067
• 单一同位素质量: 397.05387689
• SMILES: [N+]12(C3[C@H](c4c(C1)cc1c(c4)OCO1)CCC=C3CC2)C.[I-]
• Canonical SMILES: C[N+]12CCC3=CCC[C@H](C23)c2c(C1)cc1OCOc1c2.[I-]
• InChI: InChI=1S/C17H20NO2.HI/c1-18-6-5-11-3-2-4-13(17(11)18)14-8-16-15(19-10-20-16)7-12(14)9-18;/h3,7-8,13,17H,2,4-6,9-10H2,1H3;1H/q+1;/p-1/t13-,17?,18?;/m0./s1
• InChIKey: GSNSSZPUBRWDIO-TVIPZRLESA-M

名称和登记号

名称

• IUPAC标准名: (1S)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide
• IUPAC传统名: (1S)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

登记号

• PubChem SID: 164237396
• PubChem CID: 52993185

理论计算性质

• Acid pKa: 19.002796
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7358449
• LogD (pH = 7.4): -1.7358449
• Log P: -1.7358449
• 摩尔折射率: 89.317 cm^3
• 极化性: 30.148544 Å^3
• 极化表面积: 18.46 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: Rare Genuine Natural Compounds