(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-chlorobenzoate

• ChemBase编号: 189880
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: N12[C@@H]([C@H](COC(=O)c3ccc(cc3)Cl)CCC1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO2/c18-15-8-6-13(7-9-15)17(20)21-12-14-4-3-11-19-10-2-1-5-16(14)19/h6-9,14,16H,1-5,10-12H2/t14-,16+/m0/s1
• InChIKey: YIYUGJLYGWSLLU-GOEBONIOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245790
• PubChem CID: 11838121

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7019184
• LogD (pH = 7.4): 2.1439483
• Log P: 4.019864
• 摩尔折射率: 84.8706 cm^3
• 极化性: 33.26053 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