(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,2-dibromo-1-methylcyclopropane-1-carboxylate

• ChemBase编号: 187194
• 分子式: C15H23Br2NO2
• 平均质量: 409.15662
• 单一同位素质量: 407.00955298
• SMILES: C1(C(C1)(Br)Br)(C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(C1(C)CC1(Br)Br)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H23Br2NO2/c1-14(10-15(14,16)17)13(19)20-9-11-5-4-8-18-7-3-2-6-12(11)18/h11-12H,2-10H2,1H3/t11-,12+,14?/m0/s1
• InChIKey: AUIXAFHEMKPMJV-KTYPHDMWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243104
• PubChem CID: 16396760

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.23831975
• LogD (pH = 7.4): 1.2841922
• Log P: 3.168643
• 摩尔折射率: 87.0971 cm^3
• 极化性: 34.04872 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds