(1R,9aR)-1-({[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 700224
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1c1ccccc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: Cn1nc(cc1c1ccccc1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c1-24-19(17-8-3-2-4-9-17)14-18(23-24)15-22-16-21(26)11-7-13-25-12-6-5-10-20(21)25/h2-4,8-9,14,20,22,26H,5-7,10-13,15-16H2,1H3/t20-,21-/m1/s1
• InChIKey: COBZPCRLVMVEEB-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2154887
• LogD (pH = 7.4): -0.027500581
• Log P: 2.236162
• 摩尔折射率: 115.9253 cm^3
• 极化性: 42.3482 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.21
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5