(1R,9aR)-1-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 526023
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N12[C@@H]([C@](O)(CNCc3cc4c(OCCC4)cc3)CCC1)CCCC2
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C20H30N2O2/c23-20(9-4-11-22-10-2-1-6-19(20)22)15-21-14-16-7-8-18-17(13-16)5-3-12-24-18/h7-8,13,19,21,23H,1-6,9-12,14-15H2/t19-,20-/m1/s1
• InChIKey: GODCAQKAFYHVBL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.83936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0438306
• LogD (pH = 7.4): -0.4499171
• Log P: 2.4863894
• 摩尔折射率: 96.9042 cm^3
• 极化性: 38.197124 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.24
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4