2-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)phenol

• ChemBase编号: 703944
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N12[C@@H]([C@H](CN(Cc3c(O)cccc3)C)CCC1)CCCC2
• Canonical SMILES: CN(Cc1ccccc1O)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N2O/c1-19(14-16-7-2-3-10-18(16)21)13-15-8-6-12-20-11-5-4-9-17(15)20/h2-3,7,10,15,17,21H,4-6,8-9,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: TUNXYINGEGMWPU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)phenol
• IUPAC传统名: 2-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)phenol
• 别名: 2-({methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)phenol

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.0
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.8070686
• LogD (pH = 7.4): 0.27794906
• Log P: 1.6441374
• 摩尔折射率: 88.5641 cm^3
• 极化性: 34.651737 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.6571136
• 质子受体: 3