(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-chlorobenzoate

• ChemBase编号: 186689
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO2/c18-15-8-2-1-7-14(15)17(20)21-12-13-6-5-11-19-10-4-3-9-16(13)19/h1-2,7-8,13,16H,3-6,9-12H2/t13-,16+/m0/s1
• InChIKey: OGSUSYWHICVFPZ-XJKSGUPXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242599
• PubChem CID: 11873367

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.70366293
• LogD (pH = 7.4): 2.1488101
• Log P: 4.019864
• 摩尔折射率: 84.8706 cm^3
• 极化性: 33.275513 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

• 分类: Derivatives & analogs of Natural Compounds