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

• ChemBase编号: 628746
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(OCCO)cccc3)C[C@H](C1)CC2
• Canonical SMILES: OCCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O3/c26-11-12-28-21-4-2-1-3-19(21)15-24-13-17-5-6-20(24)16-25(14-17)22(27)18-7-9-23-10-8-18/h1-4,7-10,17,20,26H,5-6,11-16H2/t17-,20-/m1/s1
• InChIKey: AQNBEQPARHQIMT-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[(1R*,5R*)-3-isonicotinoyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8409733
• LogD (pH = 7.4): 0.86787647
• Log P: 1.3474714
• 摩尔折射率: 108.0125 cm^3
• 极化性: 41.63475 Å^3
• 极化表面积: 65.9 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: 0.31
• LOG S: -3.56
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6