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

• ChemBase编号: 739408
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)[C@@H](C2CCCCC2)O)CCC1)C
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H28N4O4S/c1-26(24,25)20-8-5-9-21-15(12-20)10-14(19-21)11-18-17(23)16(22)13-6-3-2-4-7-13/h10,13,16,22H,2-9,11-12H2,1H3,(H,18,23)/t16-/m1/s1
• InChIKey: YDXRTPNHXOEVCR-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-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: 12.623646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59207803
• LogD (pH = 7.4): -0.59205264
• Log P: -0.59204984
• 摩尔折射率: 108.7377 cm^3
• 极化性: 38.682777 Å^3
• 极化表面积: 104.53 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: 2
• Log P: 0.49
• LOG S: -2.42
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4