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

• ChemBase编号: 329056
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(cn(nc1)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H32N4O/c1-20-13-16(12-19-20)14-21(10-11-23-2)15-17-6-5-9-22-8-4-3-7-18(17)22/h12-13,17-18H,3-11,14-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: OEYVIUPBLJTRIL-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5676193
• LogD (pH = 7.4): -0.5697148
• Log P: 1.7346239
• 摩尔折射率: 106.5301 cm^3
• 极化性: 36.964767 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.91
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7