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

• ChemBase编号: 820630
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1n[nH]c(c1)C(C)(C)C)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-19(2,3)16-8-14(20-21-16)10-23-9-13-6-7-15(11-23)24(18(13)26)12-17(25)22(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: UMJPWVLFQNLVFF-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24151129
• LogD (pH = 7.4): 0.6064975
• Log P: 0.64141846
• 摩尔折射率: 101.5542 cm^3
• 极化性: 39.017735 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5