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

• ChemBase编号: 750823
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C16H21N3O3/c1-22-11-15(20)19-9-12-5-6-13(19)10-18(8-12)16(21)14-4-2-3-7-17-14/h2-4,7,12-13H,5-6,8-11H2,1H3/t12-,13+/m0/s1
• InChIKey: JNFDWCGDNCHNAJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(methoxyacetyl)-3-(2-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): -0.09062086
• LogD (pH = 7.4): -0.09060553
• Log P: -0.09060533
• 摩尔折射率: 80.997 cm^3
• 极化性: 31.166847 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: -0.5
• LOG S: -2.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3