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

• ChemBase编号: 696890
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-27-20-8-6-15(10-19(20)25)11-23-12-16-5-7-17(23)14-24(13-16)21(26)18-4-2-3-9-22-18/h2-4,6,8-10,16-17,25H,5,7,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: FBJVFLBOCJJBEI-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.853461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33304083
• LogD (pH = 7.4): 1.869505
• Log P: 2.1198585
• 摩尔折射率: 103.3291 cm^3
• 极化性: 39.786102 Å^3
• 极化表面积: 65.9 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: 0.71
• LOG S: -2.48
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4