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

• ChemBase编号: 758930
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Cc1onc(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-13-7-17(26-21-13)8-18(24)23-11-14-4-5-16(23)12-22(10-14)19(25)15-3-2-6-20-9-15/h2-3,6-7,9,14,16H,4-5,8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: KVFHLNGYVKKBJK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -2.58

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.057020884
• LogD (pH = 7.4): -0.05214027
• Log P: -0.052077606
• 摩尔折射率: 95.5485 cm^3
• 极化性: 35.978256 Å^3
• 极化表面积: 79.54 Å^2