8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]quinoline-2-carboxamide

• ChemBase编号: 458293
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c2c(OC[C@H]3[C@@H]4N(CCC3)CCCC4)cccc2ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(n1)c(OC[C@@H]1CCCN3[C@@H]1CCCC3)ccc2
• InChI: InChI=1S/C20H25N3O2/c21-20(24)16-10-9-14-5-3-8-18(19(14)22-16)25-13-15-6-4-12-23-11-2-1-7-17(15)23/h3,5,8-10,15,17H,1-2,4,6-7,11-13H2,(H2,21,24)/t15-,17+/m0/s1
• InChIKey: CLWGWKOKBCLNDO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]quinoline-2-carboxamide
• IUPAC传统名: 8-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]quinoline-2-carboxamide
• 别名: 8-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.730611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75242406
• LogD (pH = 7.4): 0.47927672
• Log P: 2.6488166
• 摩尔折射率: 97.1314 cm^3
• 极化性: 38.95658 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 2.97
• LOG S: -4.21
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4