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

• ChemBase编号: 485956
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1(ncc(c1)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N4/c1-18-8-3-4-10-21(18)26-16-19(14-23-26)15-24(2)17-20-9-7-13-25-12-6-5-11-22(20)25/h3-4,8,10,14,16,20,22H,5-7,9,11-13,15,17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: CHFAHCRPGWEETL-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[1-(2-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-[1-(2-methylphenyl)-1H-pyrazol-4-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: 0
• LogD (pH = 5.5): -1.5087072
• LogD (pH = 7.4): 1.4534838
• Log P: 3.9529793
• 摩尔折射率: 109.9861 cm^3
• 极化性: 42.9221 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: 3.95
• LOG S: -4.13
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5