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

• ChemBase编号: 440796
• 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(C[C@H](C1)CC2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H30N2O3/c24-9-10-26-20-6-1-3-16(11-20)12-22-13-17-7-8-19(22)15-23(14-17)21(25)18-4-2-5-18/h1,3,6,11,17-19,24H,2,4-5,7-10,12-15H2/t17-,19-/m1/s1
• InChIKey: QSFWMQFQFUUIKR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(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: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57276374
• LogD (pH = 7.4): 1.1955514
• Log P: 1.9353342
• 摩尔折射率: 101.4991 cm^3
• 极化性: 39.79203 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