{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}({[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 335692
• 分子式: C22H31ClN4
• 平均质量: 386.96134
• 单一同位素质量: 386.22372469
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CNCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CNCC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H31ClN4/c1-26-16-19(22(25-26)18-6-4-8-20(23)14-18)15-24-11-10-17-7-5-13-27-12-3-2-9-21(17)27/h4,6,8,14,16-17,21,24H,2-3,5,7,9-13,15H2,1H3/t17-,21+/m0/s1
• InChIKey: BUZUTCVGFIUBQF-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}({[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}({[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl})amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1550093
• LogD (pH = 7.4): -0.021359485
• Log P: 4.438684
• 摩尔折射率: 124.4607 cm^3
• 极化性: 45.43114 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.12
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6