1-benzyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium chloride

• ChemBase编号: 183747
• 分子式: C22H32ClNO
• 平均质量: 361.94858
• 单一同位素质量: 361.21724233
• SMILES: [N+]1(CC2[C@@H]3C(=CC[C@@H](C3)CO2)C)(Cc2ccccc2)CCCCC1.[Cl-]
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2)C[N+]1(CCCCC1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C22H32NO.ClH/c1-18-10-11-20-14-21(18)22(24-17-20)16-23(12-6-3-7-13-23)15-19-8-4-2-5-9-19;/h2,4-5,8-10,20-22H,3,6-7,11-17H2,1H3;1H/q+1;/p-1/t20-,21-,22?;/m1./s1
• InChIKey: ZPOQRPOVWOMBHJ-ROYOYFNFSA-M

名称和登记号

名称

• IUPAC标准名: 1-benzyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium chloride
• IUPAC传统名: 1-benzyl-1-{[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}piperidin-1-ium chloride

登记号

• PubChem SID: 164239657
• PubChem CID: 52993325

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.058057822
• LogD (pH = 7.4): 0.058057822
• Log P: 0.058057822
• 摩尔折射率: 112.6526 cm^3
• 极化性: 39.553684 Å^3
• 极化表面积: 9.23 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: Cl-
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds