[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 785763
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1n(c(cc1c1ccccc1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: Cn1nc(cc1CNC[C@@H]1CCCN2[C@@H]1CCCC2)c1ccccc1
• InChI: InChI=1S/C21H30N4/c1-24-19(14-20(23-24)17-8-3-2-4-9-17)16-22-15-18-10-7-13-25-12-6-5-11-21(18)25/h2-4,8-9,14,18,21-22H,5-7,10-13,15-16H2,1H3/t18-,21+/m0/s1
• InChIKey: TVJODEFNLDVVBF-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(2-methyl-5-phenylpyrazol-3-yl)methyl]amine
• 别名: 1-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.292381
• LogD (pH = 7.4): 0.48703605
• Log P: 3.3516283
• 摩尔折射率: 114.8336 cm^3
• 极化性: 41.78019 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: 3.14
• LOG S: -3.34
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5