1-methyl-3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide

• ChemBase编号: 185576
• 分子式: C17H24INO
• 平均质量: 385.28303
• 单一同位素质量: 385.09026239
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1c[n+](ccc1)C)C)C)C.[I-]
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccc[n+](c1)C)C.[I-]
• InChI: InChI=1S/C17H24NO.HI/c1-11-8-12(2)16-13(3)15(11)10-19-17(16)14-6-5-7-18(4)9-14;/h5-9,11,13,15-17H,10H2,1-4H3;1H/q+1;/p-1/t11?,13?,15-,16+,17?;/m1./s1
• InChIKey: VCGZVQZRTYFSEA-IULOOBTESA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide
• IUPAC传统名: 1-methyl-3-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridin-1-ium iodide

登记号

• PubChem SID: 164241486
• PubChem CID: 52993432

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.2356188
• LogD (pH = 7.4): -1.2356188
• Log P: -1.2356188
• 摩尔折射率: 79.6736 cm^3
• 极化性: 30.704609 Å^3
• 极化表面积: 13.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Diastereomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds