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

• ChemBase编号: 781898
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnc([nH]1)C)C(NC[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CC(c1nnc([nH]1)C)NC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H27N5O/c1-11(14-17-12(2)18-19-14)16-10-15(21)7-5-9-20-8-4-3-6-13(15)20/h11,13,16,21H,3-10H2,1-2H3,(H,17,18,19)/t11?,13-,15-/m1/s1
• InChIKey: JAFYYKKDPZOQEN-IIWDCPNDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4396925
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.104218
• LogD (pH = 7.4): -2.2881222
• Log P: -0.5030176
• 摩尔折射率: 83.963 cm^3
• 极化性: 32.34194 Å^3
• 极化表面积: 77.07 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: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -0.35
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 4