5-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)-2-methoxyphenol

• ChemBase编号: 851977
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N12[C@@H]([C@H](CN(Cc3cc(c(cc3)OC)O)C)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1O)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H30N2O2/c1-20(13-15-8-9-19(23-2)18(22)12-15)14-16-6-5-11-21-10-4-3-7-17(16)21/h8-9,12,16-17,22H,3-7,10-11,13-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: IQLDSINVZVBTOX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)-2-methoxyphenol
• 别名: 2-methoxy-5-({methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 10.116096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1944685
• LogD (pH = 7.4): 0.52883327
• Log P: 2.351089
• 摩尔折射率: 95.0273 cm^3
• 极化性: 37.150528 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.72
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5