N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 410709
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2C3(C2)CCC3)CCC1)C
• Canonical SMILES: O=C(C1CC21CCC2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)19-6-3-7-20-13(11-19)8-12(18-20)10-17-15(21)14-9-16(14)4-2-5-16/h8,14H,2-7,9-11H2,1H3,(H,17,21)
• InChIKey: YALQOCMPAOWPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)spiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)spiro[2.3]hexane-1-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}spiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.779874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75336444
• LogD (pH = 7.4): -0.75333667
• Log P: -0.75333613
• 摩尔折射率: 100.7669 cm^3
• 极化性: 35.476326 Å^3
• 极化表面积: 84.3 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: 1
• Log P: -0.41
• LOG S: -2.73
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3