2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 514780
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CN2[C@@H]3C[C@H](C2)CC3)CCC1)C
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-26(24,25)21-5-2-6-22-16(11-21)8-14(19-22)9-18-17(23)12-20-10-13-3-4-15(20)7-13/h8,13,15H,2-7,9-12H2,1H3,(H,18,23)/t13-,15+/m1/s1
• InChIKey: QVDUXPLXPYHFGH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.397782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.721147
• LogD (pH = 7.4): -1.982233
• Log P: -1.4079697
• 摩尔折射率: 109.5264 cm^3
• 极化性: 38.836555 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.97
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4