(5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 659692
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OCC)CO)CC1CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H34N2O2/c1-2-26-22-9-7-18(10-20(22)16-25)11-23-12-19-6-8-21(15-23)24(14-19)13-17-4-3-5-17/h7,9-10,17,19,21,25H,2-6,8,11-16H2,1H3/t19-,21+/m0/s1
• InChIKey: LQCFWULADBRKEP-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-ethoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6238882
• LogD (pH = 7.4): 1.468179
• Log P: 2.9887812
• 摩尔折射率: 107.0429 cm^3
• 极化性: 41.95771 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7