N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 396253
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N12[C@@H]([C@H](CCNC(=O)c3cc(CCC(O)(C)C)ccc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H36N2O2/c1-23(2,27)13-11-18-7-5-8-20(17-18)22(26)24-14-12-19-9-6-16-25-15-4-3-10-21(19)25/h5,7-8,17,19,21,27H,3-4,6,9-16H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: JMCATDYIIPSSAN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Log P: 3.5527027
• 摩尔折射率: 111.9443 cm^3
• 极化性: 43.24111 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.889058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.098772526
• LogD (pH = 7.4): 1.0576521

Provided by Chembridge

• Log P: 3.63
• LOG S: -5.02
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2