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

• ChemBase编号: 563976
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(cn(nc1)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H34N4/c1-16(2)12-22(14-17-11-20-21(3)13-17)15-18-7-6-10-23-9-5-4-8-19(18)23/h11,13,16,18-19H,4-10,12,14-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: XPADMYINMLEZFQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3402443
• LogD (pH = 7.4): 0.200936
• Log P: 3.0259025
• 摩尔折射率: 109.2308 cm^3
• 极化性: 38.132397 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.05
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6