2-(4-methylphenoxy)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 352697
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)COc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-16-4-8-20(9-5-16)28-15-21(26)25-13-17-6-7-19(25)14-24(12-17)22(27)18-3-2-10-23-11-18/h2-5,8-11,17,19H,6-7,12-15H2,1H3/t17-,19+/m0/s1
• InChIKey: QVVQACFDWPRKQR-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-methylphenoxy)acetyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540524
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7230524
• LogD (pH = 7.4): 1.7279283
• Log P: 1.7279909
• 摩尔折射率: 105.9189 cm^3
• 极化性: 40.630047 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4