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

• ChemBase编号: 401242
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-2-27-21-9-7-16(10-19(21)15-25)11-23-12-17-6-8-20(23)14-24(13-17)22(26)18-4-3-5-18/h7,9-10,17-18,20,25H,2-6,8,11-15H2,1H3/t17-,20-/m1/s1
• InChIKey: XCDFKIVWLRJCPT-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12688605
• LogD (pH = 7.4): 1.6178496
• Log P: 2.2148945
• 摩尔折射率: 106.7713 cm^3
• 极化性: 41.62697 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6