(1R,9aR)-1-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 549450
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(C(=O)N2CCN(C[C@]3([C@@H]4N(CCC3)CCCC4)O)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H28N6O2/c24-16(15-18-13-19-20-15)23-10-8-21(9-11-23)12-17(25)5-3-7-22-6-2-1-4-14(17)22/h13-14,25H,1-12H2,(H,18,19,20)/t14-,17-/m1/s1
• InChIKey: WOYCKEDMLNPVBX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 8.207712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.218312
• LogD (pH = 7.4): -2.3731148
• Log P: -1.6199611
• 摩尔折射率: 96.7267 cm^3
• 极化性: 36.408813 Å^3
• 极化表面积: 88.59 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 3