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

• ChemBase编号: 198788
• 分子式: C15H24BrNO2
• 平均质量: 330.26056
• 单一同位素质量: 329.09904101
• SMILES: C1(CC1Br)(C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: BrC1CC1(C)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H24BrNO2/c1-15(9-13(15)16)14(18)19-10-11-5-4-8-17-7-3-2-6-12(11)17/h11-13H,2-10H2,1H3/t11-,12+,13?,15?/m0/s1
• InChIKey: BXPSMNAXFOSEKJ-HJZMNPPUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254698
• PubChem CID: 16399254

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.31323883
• LogD (pH = 7.4): 1.125127
• Log P: 3.0067317
• 摩尔折射率: 78.8455 cm^3
• 极化性: 31.153255 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds