[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 617240
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1(nccc1)c1cc(CNC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc1
• Canonical SMILES: C1CCN2[C@H](C1)[C@H](CNCc1cccc(c1)n1cccn1)CCC2
• InChI: InChI=1S/C20H28N4/c1-2-11-23-12-4-7-18(20(23)9-1)16-21-15-17-6-3-8-19(14-17)24-13-5-10-22-24/h3,5-6,8,10,13-14,18,20-21H,1-2,4,7,9,11-12,15-16H2/t18-,20+/m0/s1
• InChIKey: UTQSACHKVCEEER-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]({[3-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5259871
• LogD (pH = 7.4): -0.25594187
• Log P: 3.05651
• 摩尔折射率: 99.6502 cm^3
• 极化性: 39.309605 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.11
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5