(1R,9aR)-1-{[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 512590
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(ccn1C[C@]1([C@@H]2N(CCC1)CCCC2)O)c1nccnc1
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)Cn1ccc(n1)c1cnccn1
• InChI: InChI=1S/C17H23N5O/c23-17(6-3-10-21-9-2-1-4-16(17)21)13-22-11-5-14(20-22)15-12-18-7-8-19-15/h5,7-8,11-12,16,23H,1-4,6,9-10,13H2/t16-,17-/m1/s1
• InChIKey: FLJOXHNIWWIIAW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[3-(pyrazin-2-yl)-1H-pyrazol-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[3-(pyrazin-2-yl)pyrazol-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-[(3-pyrazin-2-yl-1H-pyrazol-1-yl)methyl]octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.695734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3815155
• LogD (pH = 7.4): -1.1254036
• Log P: 1.012696
• 摩尔折射率: 98.2642 cm^3
• 极化性: 35.331615 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3