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

• ChemBase编号: 681022
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c26-9-10-28-19-5-2-16(3-6-19)12-24-13-17-1-4-18(24)15-25(14-17)21(27)20-11-22-7-8-23-20/h2-3,5-8,11,17-18,26H,1,4,9-10,12-15H2/t17-,18-/m1/s1
• InChIKey: LSUJPDVDCSURKY-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7303722
• LogD (pH = 7.4): -0.0071832635
• Log P: 0.51564926
• 摩尔折射率: 105.4836 cm^3
• 极化性: 40.75846 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.31
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6