{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-2-ethoxyphenyl}methanol

• ChemBase编号: 827147
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H26N2O2/c1-2-21-17-6-3-13(9-14(17)12-20)10-19-8-7-15-4-5-16(11-19)18-15/h3,6,9,15-16,18,20H,2,4-5,7-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: MDPCWYQZYLGPRY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-2-ethoxyphenyl}methanol
• IUPAC传统名: {5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-2-ethoxyphenyl}methanol
• 别名: {5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-2-ethoxyphenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.673676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4089491
• LogD (pH = 7.4): -1.7017053
• Log P: 1.3957925
• 摩尔折射率: 85.1306 cm^3
• 极化性: 33.470238 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 1.59
• LOG S: -1.67
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5