2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 524142
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC(=O)Nc3nn(cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-17-6-5-13(16-17)15-14(20)10-18-7-11-3-4-12(18)9-19(8-11)23(2,21)22/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,15,16,20)/t11-,12-/m1/s1
• InChIKey: NBJJSXKPIIUCMF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.393182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2120384
• LogD (pH = 7.4): -0.7468967
• Log P: -0.7360889
• 摩尔折射率: 99.3106 cm^3
• 极化性: 33.980938 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3