2-[(1S,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 531001
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N5O3/c1-5-23-12(2)8-15(19-23)18(26)21-9-13-6-7-14(10-21)22(17(13)25)11-16(24)20(3)4/h8,13-14H,5-7,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: PTZZXKPZWNOTTN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1-ethyl-5-methylpyrazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48262325
• LogD (pH = 7.4): -0.48261958
• Log P: -0.48261952
• 摩尔折射率: 108.6044 cm^3
• 极化性: 36.637722 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.76
• LOG S: -1.64
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4