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

• ChemBase编号: 194465
• 分子式: C24H29Cl3N2O2
• 平均质量: 483.85826
• 单一同位素质量: 482.12946122
• SMILES: C(C(NC(=O)Cc1c2c(ccc1)cccc2)OC[C@H]1[C@@H]2N(CCC1)CCCC2)(Cl)(Cl)Cl
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H29Cl3N2O2/c25-24(26,27)23(31-16-19-10-6-14-29-13-4-3-12-21(19)29)28-22(30)15-18-9-5-8-17-7-1-2-11-20(17)18/h1-2,5,7-9,11,19,21,23H,3-4,6,10,12-16H2,(H,28,30)/t19-,21+,23?/m0/s1
• InChIKey: QEHNLADBQYXELH-ZPVUCFGCSA-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-(naphthalen-1-yl)acetamide
• IUPAC传统名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-2-(naphthalen-1-yl)acetamide

登记号

• PubChem SID: 164250375
• PubChem CID: 6351100

理论计算性质

• Acid pKa: 9.785446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9908161
• LogD (pH = 7.4): 3.4257288
• Log P: 4.714667
• 摩尔折射率: 128.2528 cm^3
• 极化性: 51.07148 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 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