5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 637293
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O3S/c1-11-5-15-17-13(6-16(22)21(15)18-11)9-19-7-12-3-4-14(19)10-20(8-12)25(2,23)24/h5-6,12,14,17H,3-4,7-10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: WBCCMNLFMJSYNO-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9954776
• LogD (pH = 7.4): -0.84118795
• Log P: -0.76001513
• 摩尔折射率: 96.2517 cm^3
• 极化性: 36.66919 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.19
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2