5-methoxy-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-4-ol

• ChemBase编号: 856290
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-19-9-22-15(8-18(19)25)12-23-10-14-5-6-16(23)13-24(11-14)20(26)17-4-2-3-7-21-17/h2-4,7-9,14,16H,5-6,10-13H2,1H3,(H,22,25)/t14-,16-/m1/s1
• InChIKey: PSHFIPKCQAPSCX-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-4-ol
• 别名: 5-methoxy-2-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}pyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.415433
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41382444
• LogD (pH = 7.4): 0.9638739
• Log P: 0.98365784
• 摩尔折射率: 100.65 cm^3
• 极化性: 38.9009 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: -1.63
• LOG S: -1.8
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4