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

• ChemBase编号: 640976
• 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)c3ccncc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)c1ccncc1
• InChI: InChI=1S/C19H22N4O3/c1-12-17(13(2)26-21-12)11-23-16-4-3-15(19(23)25)9-22(10-16)18(24)14-5-7-20-8-6-14/h5-8,15-16H,3-4,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: GQZIBSKYGUFXCY-JKSUJKDBSA-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-4-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-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-isonicotinoyl-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): 0.22829828
• LogD (pH = 7.4): 0.23114908
• Log P: 0.23118557
• 摩尔折射率: 96.1134 cm^3
• 极化性: 35.901752 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: -0.63
• LOG S: -2.56
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3