[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 474498
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(nccc1)c1ccc(CN(C[C@H]2[C@@H]3N(CCC2)CCCC3)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4/c1-23(17-19-6-4-14-24-13-3-2-7-21(19)24)16-18-8-10-20(11-9-18)25-15-5-12-22-25/h5,8-12,15,19,21H,2-4,6-7,13-14,16-17H2,1H3/t19-,21+/m0/s1
• InChIKey: YSCFJWKZERANJL-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[4-(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): -1.9700438
• LogD (pH = 7.4): 0.6156963
• Log P: 3.4395578
• 摩尔折射率: 104.9449 cm^3
• 极化性: 41.155865 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