(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dichlorobenzoate hydrochloride

• ChemBase编号: 182588
• 分子式: C17H22Cl3NO2
• 平均质量: 378.72108
• 单一同位素质量: 377.07161199
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C17H21Cl2NO2.ClH/c18-13-6-7-14(15(19)10-13)17(21)22-11-12-4-3-9-20-8-2-1-5-16(12)20;/h6-7,10,12,16H,1-5,8-9,11H2;1H/t12-,16+;/m0./s1
• InChIKey: SBTFRNWXSHPSPV-CVHDTDHSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dichlorobenzoate hydrochloride
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dichlorobenzoate hydrochloride

登记号

• PubChem SID: 164238498
• PubChem CID: 52993259

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3078586
• LogD (pH = 7.4): 2.753274
• Log P: 4.623909
• 摩尔折射率: 89.6754 cm^3
• 极化性: 35.17494 Å^3
• 极化表面积: 29.54 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: HCl
• 分类: Rare Derivatives of Natural Compounds