(1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 822952
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(noc1C)CN1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H31N5O2/c1-15-19-17(20-25-15)13-21-9-11-22(12-10-21)14-18(24)6-4-8-23-7-3-2-5-16(18)23/h16,24H,2-14H2,1H3/t16-,18-/m1/s1
• InChIKey: UZXOIVFXDLJWBP-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.83037
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.888108
• LogD (pH = 7.4): -1.5594251
• Log P: 0.637231
• 摩尔折射率: 98.4427 cm^3
• 极化性: 37.84608 Å^3
• 极化表面积: 68.87 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: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.71
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4