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

• ChemBase编号: 682547
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)COC)C[C@H](C1)CC2
• Canonical SMILES: COCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C16H21N3O3/c1-22-11-15(20)19-9-12-4-5-14(19)10-18(8-12)16(21)13-3-2-6-17-7-13/h2-3,6-7,12,14H,4-5,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: OEMDZIPVCUBBQN-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.790506
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4813941
• LogD (pH = 7.4): -0.47651827
• Log P: -0.47645566
• 摩尔折射率: 81.369 cm^3
• 极化性: 31.162031 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.05
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3