2-[(1S,5R)-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 529915
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nc(cc3C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C)C
• InChI: InChI=1S/C18H27N5O3/c1-12-7-13(2)23(19-12)11-17(25)21-8-14-5-6-15(9-21)22(18(14)26)10-16(24)20(3)4/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KEQXJUXLDVAWGU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): -1.2760246
• LogD (pH = 7.4): -1.2735391
• Log P: -1.2735072
• 摩尔折射率: 107.6477 cm^3
• 极化性: 36.83607 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: -0.2
• LOG S: -2.98
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4