2-[(1S,5R)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 386228
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N5O3/c1-5-14-11(2)16(20-19-14)18(26)22-8-12-6-7-13(9-22)23(17(12)25)10-15(24)21(3)4/h12-13H,5-10H2,1-4H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: BHPSAYLFKIREKZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3-ethyl-4-methyl-1H-pyrazol-5-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: 11.703157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28330013
• LogD (pH = 7.4): -0.28320917
• Log P: -0.28318667
• 摩尔折射率: 97.9992 cm^3
• 极化性: 36.637474 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -1.15
• LOG S: -2.16
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4