(1S,6R)-9-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 839141
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c2cc(C(=O)N3[C@H]4CC(=O)N(C[C@@H]3CC4)C)no2)c(n(nc1)C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H21N5O3/c1-10-13(8-18-21(10)3)15-7-14(19-25-15)17(24)22-11-4-5-12(22)9-20(2)16(23)6-11/h7-8,11-12H,4-6,9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: JSKPSWFFAMYVRN-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07459365
• LogD (pH = 7.4): -0.07450704
• Log P: -0.07450594
• 摩尔折射率: 102.3786 cm^3
• 极化性: 34.981094 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.47
• LOG S: -1.76
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 2