(2S)-N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase编号: 498114
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](NC(=O)C)CCSC)CCCN(C2)C(=O)C
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C)NC(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-12(23)19-16(5-8-26-3)17(25)18-10-14-9-15-11-21(13(2)24)6-4-7-22(15)20-14/h9,16H,4-8,10-11H2,1-3H3,(H,18,25)(H,19,23)/t16-/m0/s1
• InChIKey: VHLGTZYXHLIJMC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-acetamido-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.499336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4811993
• LogD (pH = 7.4): -1.4811742
• Log P: -1.4811708
• 摩尔折射率: 112.3303 cm^3
• 极化性: 38.931858 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.51
• LOG S: -2.0
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7