N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-bromobenzamide

• ChemBase编号: 192976
• 分子式: C19H24BrCl3N2O2
• 平均质量: 498.66906
• 单一同位素质量: 496.00867306
• SMILES: C(=O)(NC(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2)c1c(Br)cccc1
• Canonical SMILES: O=C(c1ccccc1Br)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H24BrCl3N2O2/c20-15-8-2-1-7-14(15)17(26)24-18(19(21,22)23)27-12-13-6-5-11-25-10-4-3-9-16(13)25/h1-2,7-8,13,16,18H,3-6,9-12H2,(H,24,26)/t13-,16+,18?/m0/s1
• InChIKey: NHOWDDFUHDJVCH-NHSXVPOTSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-bromobenzamide
• IUPAC传统名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-bromobenzamide

登记号

• PubChem SID: 164248886
• PubChem CID: 6353184

理论计算性质

• Acid pKa: 13.254724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7839592
• LogD (pH = 7.4): 3.2120366
• Log P: 5.1094704
• 摩尔折射率: 115.374 cm^3
• 极化性: 44.483772 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds