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

• ChemBase编号: 188195
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N12[C@@H]([C@H](COC(=O)c3ccc(cc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO2/c1-14-7-9-15(10-8-14)18(20)21-13-16-5-4-12-19-11-3-2-6-17(16)19/h7-10,16-17H,2-6,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: YTVGUBSDSFLWKV-DLBZAZTESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244105
• PubChem CID: 11873682

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.61041385
• LogD (pH = 7.4): 2.0508552
• Log P: 3.929241
• 摩尔折射率: 85.107 cm^3
• 极化性: 33.160038 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