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

• ChemBase编号: 192917
• 分子式: C23H27Cl3N2O2
• 平均质量: 469.83168
• 单一同位素质量: 468.11381115
• SMILES: C(=O)(NC(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cccc2c1cccc2)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H27Cl3N2O2/c24-23(25,26)22(30-15-17-9-6-14-28-13-4-3-12-20(17)28)27-21(29)19-11-5-8-16-7-1-2-10-18(16)19/h1-2,5,7-8,10-11,17,20,22H,3-4,6,9,12-15H2,(H,27,29)/t17-,20+,22?/m0/s1
• InChIKey: VRSQERDXHFMAAL-UNEGGNDLSA-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}naphthalene-1-carboxamide
• IUPAC传统名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}naphthalene-1-carboxamide

登记号

• PubChem SID: 164248827
• PubChem CID: 6352619

理论计算性质

• Acid pKa: 14.967953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0046825
• LogD (pH = 7.4): 3.432759
• Log P: 5.3301945
• 摩尔折射率: 124.2014 cm^3
• 极化性: 49.025246 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