[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 449821
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4/c1-24(15-18-10-7-13-25-12-6-5-11-20(18)25)16-19-14-22-23-21(19)17-8-3-2-4-9-17/h2-4,8-9,14,18,20H,5-7,10-13,15-16H2,1H3,(H,22,23)/t18-,20+/m0/s1
• InChIKey: HSFWUWIRHQYRFR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(3-phenyl-2H-pyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.4945755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0468276
• LogD (pH = 7.4): 0.6641162
• Log P: 3.2251499
• 摩尔折射率: 105.2843 cm^3
• 极化性: 41.857193 Å^3
• 极化表面积: 35.16 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: 3.29
• LOG S: -3.47
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5