(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 647572
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)c1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-12-16(13(2)26-21-12)11-23-15-7-6-14(18(23)24)9-22(10-15)19(25)17-5-3-4-8-20-17/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SWCQPMZXWOEHQL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61697775
• LogD (pH = 7.4): 0.61703515
• Log P: 0.6170359
• 摩尔折射率: 95.7414 cm^3
• 极化性: 35.90716 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.88
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3