(1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid hydrochloride

• ChemBase编号: 279662
• 分子式: C11H18ClNO2
• 平均质量: 231.71912
• 单一同位素质量: 231.1026065
• SMILES: [C@@]12([C@@]3([C@@]([C@H](C2)CC3)(CN1)C)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@]12NC[C@]3([C@]2(C)CC[C@H]3C1)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-9-6-12-11(8(13)14)5-7(9)3-4-10(9,11)2;/h7,12H,3-6H2,1-2H3,(H,13,14);1H/t7?,9-,10+,11-;/m1./s1
• InChIKey: WFGHBHVLBNVBLS-HTCYNYKCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxylic acid hydrochloride
• IUPAC传统名: (1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.0^3,^7]nonane-3-carboxylic acid hydrochloride
• 别名: (1S,3S,6R,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.0~3,7~]nonane-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD08457562
• PubChem SID: 164335572
• PubChem CID: 20850006

理论计算性质

• Acid pKa: 2.0060177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2124913
• LogD (pH = 7.4): -1.2124451
• Log P: -1.2124059
• 摩尔折射率: 51.3842 cm^3
• 极化性: 20.85204 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.646

产品相关信息

• 纯度: 95%
• 成盐信息: HCl