2-methoxy-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol

• ChemBase编号: 335329
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-20-5-3-15(10-19(20)23)11-21-12-16-2-4-18(21)14-22(13-16)17-6-8-25-9-7-17/h3,5,10,16-18,23H,2,4,6-9,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: JFRCKEYLTVJQRR-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol
• 别名: 2-methoxy-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.900197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8892651
• LogD (pH = 7.4): 0.3519536
• Log P: 1.539277
• 摩尔折射率: 99.3918 cm^3
• 极化性: 38.94636 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.2
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4