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

• ChemBase编号: 833210
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: n1n(cc(c1)CCN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCc1cnn(c1)C
• InChI: InChI=1S/C17H30N4/c1-19(11-8-15-12-18-20(2)13-15)14-16-6-5-10-21-9-4-3-7-17(16)21/h12-13,16-17H,3-11,14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: CKZIRICWUSPULZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.32606
• LogD (pH = 7.4): -0.724433
• Log P: 2.0702608
• 摩尔折射率: 100.2416 cm^3
• 极化性: 34.36596 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: 2.1
• LOG S: -2.1
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5