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

• ChemBase编号: 405350
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(OCCO)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c24-10-11-26-20-7-2-1-4-18(20)14-22-12-16-8-9-19(22)15-23(13-16)21(25)17-5-3-6-17/h1-2,4,7,16-17,19,24H,3,5-6,8-15H2/t16-,19-/m1/s1
• InChIKey: POIANKJPBGMROX-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39174157
• LogD (pH = 7.4): 1.3500633
• Log P: 1.9353342
• 摩尔折射率: 101.4991 cm^3
• 极化性: 39.79224 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: 1.78
• LOG S: -3.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6