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

• ChemBase编号: 185192
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: [N+](=O)(c1ccc(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22N2O4/c20-17(13-6-8-15(9-7-13)19(21)22)23-12-14-4-3-11-18-10-2-1-5-16(14)18/h6-9,14,16H,1-5,10-12H2/t14-,16+/m0/s1
• InChIKey: UMQQXOPMXGZMCZ-GOEBONIOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241102
• PubChem CID: 6948735

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03975905
• LogD (pH = 7.4): 1.4851843
• Log P: 3.3558037
• 摩尔折射率: 87.3905 cm^3
• 极化性: 33.270157 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds