[4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 377245
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: N12[C@@H]([C@H](CN(CC3(CO)CCOCC3)C)CCC1)CCCC2
• Canonical SMILES: OCC1(CCOCC1)CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H34N2O2/c1-19(14-18(15-21)7-11-22-12-8-18)13-16-5-4-10-20-9-3-2-6-17(16)20/h16-17,21H,2-15H2,1H3/t16-,17+/m0/s1
• InChIKey: DKJPTGVDNQYSMH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: [4-({methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)tetrahydro-2H-pyran-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.063436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.393661
• LogD (pH = 7.4): -2.0214086
• Log P: 1.1482828
• 摩尔折射率: 91.4369 cm^3
• 极化性: 36.06109 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: 1.02
• LOG S: -1.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5