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

• ChemBase编号: 580522
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](N)CCSC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)N
• InChI: InChI=1S/C18H29N5O2S/c1-26-9-6-16(19)17(24)20-11-14-10-15-12-22(7-3-8-23(15)21-14)18(25)13-4-2-5-13/h10,13,16H,2-9,11-12,19H2,1H3,(H,20,24)/t16-/m0/s1
• InChIKey: STHAHMRNGOQVEL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-amino-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(methylsulfanyl)butanamide
• 别名: N~1~-{[5-(cyclobutylcarbonyl)-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: 13.56182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7454202
• LogD (pH = 7.4): -1.1268576
• Log P: -0.07565251
• 摩尔折射率: 114.8867 cm^3
• 极化性: 40.319225 Å^3
• 极化表面积: 93.25 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: -0.44
• LOG S: -2.9
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7