(1R,9aR)-1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 635595
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H34N4O/c1-23(14-18-16-8-3-2-4-9-17(16)21-22-18)15-20(25)11-7-13-24-12-6-5-10-19(20)24/h19,25H,2-15H2,1H3,(H,21,22)/t19-,20-/m1/s1
• InChIKey: GUILGCQLHJATLD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.819438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5135778
• LogD (pH = 7.4): 0.39099595
• Log P: 2.5892239
• 摩尔折射率: 103.105 cm^3
• 极化性: 39.769657 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.23
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4