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

• ChemBase编号: 661361
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)c(cn(n1)C)Cl
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H24ClN5O2/c1-19(2)14(23)10-21-6-11-4-5-12(8-21)22(7-11)16(24)15-13(17)9-20(3)18-15/h9,11-12H,4-8,10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: SFHJLNHDOQHALT-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3734876
• LogD (pH = 7.4): 0.050733328
• Log P: 0.22459185
• 摩尔折射率: 103.8377 cm^3
• 极化性: 35.26878 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.83
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3