N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-3-chlorobenzamide

• ChemBase编号: 192997
• 分子式: C19H24Cl4N2O2
• 平均质量: 454.21806
• 单一同位素质量: 452.05918874
• SMILES: N(C(=O)c1cc(Cl)ccc1)C(C(Cl)(Cl)Cl)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H24Cl4N2O2/c20-15-7-3-5-13(11-15)17(26)24-18(19(21,22)23)27-12-14-6-4-10-25-9-2-1-8-16(14)25/h3,5,7,11,14,16,18H,1-2,4,6,8-10,12H2,(H,24,26)/t14-,16+,18?/m0/s1
• InChIKey: DWGJOEKNMCQDLE-QJZXMCBYSA-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}-3-chlorobenzamide
• IUPAC传统名: N-{1-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,2,2-trichloroethyl}-3-chlorobenzamide

登记号

• PubChem SID: 164248907
• PubChem CID: 6353186

理论计算性质

• Acid pKa: 14.162851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6192507
• LogD (pH = 7.4): 3.047327
• Log P: 4.944762
• 摩尔折射率: 112.556 cm^3
• 极化性: 43.51771 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds