[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[2-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 461022
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(nccc1)c1c(CN(C[C@H]2[C@@H]3N(CCC2)CCCC3)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1n1cccn1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4/c1-23(16-18-9-6-14-24-13-5-4-10-20(18)24)17-19-8-2-3-11-21(19)25-15-7-12-22-25/h2-3,7-8,11-12,15,18,20H,4-6,9-10,13-14,16-17H2,1H3/t18-,20+/m0/s1
• InChIKey: SRYDHSUQMLZQGY-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0007274
• LogD (pH = 7.4): 0.5526136
• Log P: 3.4395578
• 摩尔折射率: 104.9449 cm^3
• 极化性: 41.157215 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.45
• LOG S: -3.61
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5