(2S)-3-hydroxy-2-(methylamino)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase编号: 440416
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](NC)CO)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@@H](NC)CO
• InChI: InChI=1S/C15H27N5O2/c1-3-5-19-6-4-7-20-13(10-19)8-12(18-20)9-17-15(22)14(11-21)16-2/h8,14,16,21H,3-7,9-11H2,1-2H3,(H,17,22)/t14-/m0/s1
• InChIKey: UWQIWYHFWSNSJJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-(methylamino)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: (2S)-3-hydroxy-2-(methylamino)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: N~2~-methyl-N~1~-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-L-serinamide

理论计算性质

JChem

• Acid pKa: 13.623508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.5266185
• LogD (pH = 7.4): -3.0750024
• Log P: -0.9133393
• 摩尔折射率: 97.1175 cm^3
• 极化性: 33.314026 Å^3
• 极化表面积: 82.42 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: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -1.79
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7