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

• ChemBase编号: 320763
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-6-24-13(3)17(12(2)20-24)19(27)22-9-14-7-8-15(10-22)23(18(14)26)11-16(25)21(4)5/h14-15H,6-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: QMBBVNRDJWQAHN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-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-3,5-dimethylpyrazole-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): -0.7375551
• LogD (pH = 7.4): -0.7371054
• Log P: -0.7370997
• 摩尔折射率: 113.5679 cm^3
• 极化性: 38.388115 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: -0.68
• LOG S: -2.67
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4