1,1-bis[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]piperidin-1-ium chloride

• ChemBase编号: 186996
• 分子式: C29H48ClNO4
• 平均质量: 510.14872
• 单一同位素质量: 509.3271867
• SMILES: C12(C(C(CC1OC(=O)C[N+]1(CC(=O)OC3C4(C(C(C3)CC4)(C)C)C)CCCCC1)CC2)(C)C)C.[Cl-]
• Canonical SMILES: O=C(C[N+]1(CCCCC1)CC(=O)OC1CC2C(C1(C)CC2)(C)C)OC1CC2C(C1(C)CC2)(C)C.[Cl-]
• InChI: InChI=1S/C29H48NO4.ClH/c1-26(2)20-10-12-28(26,5)22(16-20)33-24(31)18-30(14-8-7-9-15-30)19-25(32)34-23-17-21-11-13-29(23,6)27(21,3)4;/h20-23H,7-19H2,1-6H3;1H/q+1;/p-1
• InChIKey: DAVJKFMAXLZUQA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1,1-bis[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]piperidin-1-ium chloride
• IUPAC传统名: 1,1-bis[2-oxo-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)ethyl]piperidin-1-ium chloride

登记号

• PubChem SID: 164242906
• PubChem CID: 44655817

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1420236
• LogD (pH = 7.4): 1.1420236
• Log P: 1.1420236
• 摩尔折射率: 143.8571 cm^3
• 极化性: 53.48981 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Cl-
• 分类: Derivatives & analogs of Natural Compounds