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

• ChemBase编号: 573851
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(OCCO)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H26N4O2/c25-10-11-26-19-5-2-1-4-17(19)14-23-12-16-6-7-18(23)15-24(13-16)20-21-8-3-9-22-20/h1-5,8-9,16,18,25H,6-7,10-15H2/t16-,18-/m1/s1
• InChIKey: YSSKMNZLNLTUBG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1R*,5R*)-3-(2-pyrimidinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5312372
• LogD (pH = 7.4): 1.2428457
• Log P: 2.130471
• 摩尔折射率: 102.3365 cm^3
• 极化性: 39.049107 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.65
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6