5-(2-hydroxyethyl)-2,14-dimethyl-5-azatetracyclo[7.7.0.02,6.010,14]hexadecan-13-ol hydrochloride

• ChemBase编号: 185233
• 分子式: C19H34ClNO2
• 平均质量: 343.93176
• 单一同位素质量: 343.22780701
• SMILES: C12(C3C(C4C(CC3)(C(CC4)O)C)CCC1N(CC2)CCO)C.Cl
• Canonical SMILES: OCCN1CCC2(C1CCC1C2CCC2(C1CCC2O)C)C.Cl
• InChI: InChI=1S/C19H33NO2.ClH/c1-18-9-10-20(11-12-21)16(18)5-3-13-14-4-6-17(22)19(14,2)8-7-15(13)18;/h13-17,21-22H,3-12H2,1-2H3;1H
• InChIKey: WWTCUKDZEAQQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxyethyl)-2,14-dimethyl-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecan-13-ol hydrochloride
• IUPAC传统名: 5-(2-hydroxyethyl)-2,14-dimethyl-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecan-13-ol hydrochloride

登记号

• PubChem SID: 164241143
• PubChem CID: 24747713

理论计算性质

• Acid pKa: 15.592703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2644839
• LogD (pH = 7.4): -0.328553
• Log P: 2.1923454
• 摩尔折射率: 88.8163 cm^3
• 极化性: 35.57383 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds