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

• ChemBase编号: 819822
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H29N5O2/c1-5-15-12(2)17(20-19-15)18(25)23-9-13-6-7-14(23)10-22(8-13)11-16(24)21(3)4/h13-14H,5-11H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: JEFRURBTNWHCBM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 11.690343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4228231
• LogD (pH = 7.4): 0.1221624
• Log P: 0.37634933
• 摩尔折射率: 98.326 cm^3
• 极化性: 36.902775 Å^3
• 极化表面积: 72.54 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: -0.16
• LOG S: -2.91
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4