N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)pyridine-4-carboxamide

• ChemBase编号: 584919
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N12[C@@H]([C@H](CNCCNC(=O)c3ccncc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1ccncc1)NCCNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N4O/c23-18(15-6-8-19-9-7-15)21-11-10-20-14-16-4-3-13-22-12-2-1-5-17(16)22/h6-9,16-17,20H,1-5,10-14H2,(H,21,23)/t16-,17+/m0/s1
• InChIKey: WYIZRTZAJFTQBM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(2-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}ethyl)pyridine-4-carboxamide
• 别名: N-(2-{[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.157162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6323786
• LogD (pH = 7.4): -2.1971545
• Log P: 0.90458316
• 摩尔折射率: 92.5831 cm^3
• 极化性: 35.957264 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.66
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6