4-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 573873
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: C(=O)(N1CCC(NC[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H34N4O2/c1-2-19-17(23)22-12-7-15(8-13-22)20-14-18(24)9-5-11-21-10-4-3-6-16(18)21/h15-16,20,24H,2-14H2,1H3,(H,19,23)/t16-,18-/m1/s1
• InChIKey: SPMOOVANGOLVMR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-ethylpiperidine-1-carboxamide
• 别名: N-ethyl-4-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.826345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.68754
• LogD (pH = 7.4): -3.420121
• Log P: -0.06423056
• 摩尔折射率: 95.9621 cm^3
• 极化性: 37.715416 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4