N-[2-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)ethyl]pyridine-4-carboxamide

• ChemBase编号: 349501
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N12[C@@H]([C@](O)(CNCCNC(=O)c3ccncc3)CCC1)CCCC2
• Canonical SMILES: O=C(c1ccncc1)NCCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N4O2/c23-17(15-5-8-19-9-6-15)21-11-10-20-14-18(24)7-3-13-22-12-2-1-4-16(18)22/h5-6,8-9,16,20,24H,1-4,7,10-14H2,(H,21,23)/t16-,18-/m1/s1
• InChIKey: LDTIFPZZLDQBRJ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669044
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.3587556
• LogD (pH = 7.4): -2.731838
• Log P: 0.093495294
• 摩尔折射率: 93.825 cm^3
• 极化性: 36.5784 Å^3
• 极化表面积: 77.49 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: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6