N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 722344
• 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)C2C3(C2)CCNCC3)CCC1)C
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-26(24,25)21-7-2-8-22-14(12-21)9-13(20-22)11-19-16(23)15-10-17(15)3-5-18-6-4-17/h9,15,18H,2-8,10-12H2,1H3,(H,19,23)
• InChIKey: QKUCUPSLTMJTSL-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)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.86342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0942492
• LogD (pH = 7.4): -4.408301
• Log P: -1.8741232
• 摩尔折射率: 109.1983 cm^3
• 极化性: 38.836555 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -1.4
• LOG S: -2.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3