(1R,9aR)-1-({[(2-ethoxy-3-methoxyphenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 591347
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N12[C@@H]([C@](O)(CNCc3c(c(OC)ccc3)OCC)CCC1)CCCC2
• Canonical SMILES: CCOc1c(CNC[C@]2(O)CCCN3[C@@H]2CCCC3)cccc1OC
• InChI: InChI=1S/C20H32N2O3/c1-3-25-19-16(8-6-9-17(19)24-2)14-21-15-20(23)11-7-13-22-12-5-4-10-18(20)22/h6,8-9,18,21,23H,3-5,7,10-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: STWAOOQRFYMDJD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(2-ethoxy-3-methoxyphenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(2-ethoxy-3-methoxyphenyl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(2-ethoxy-3-methoxybenzyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.8390465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7318978
• LogD (pH = 7.4): -0.24894768
• Log P: 2.201069
• 摩尔折射率: 100.2054 cm^3
• 极化性: 39.675274 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.14
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7