(2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxypropanamide

• ChemBase编号: 717426
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](N)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)N
• InChI: InChI=1S/C17H29N5O2/c18-16(12-23)17(24)19-10-13-9-15-11-21(7-4-8-22(15)20-13)14-5-2-1-3-6-14/h9,14,16,23H,1-8,10-12,18H2,(H,19,24)/t16-/m0/s1
• InChIKey: SXAUVTZDBYYVOH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxypropanamide
• IUPAC传统名: (2S)-2-amino-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxypropanamide
• 别名: N~1~-[(5-cyclohexyl-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: 13.533821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.2818804
• LogD (pH = 7.4): -1.8194346
• Log P: -0.42597955
• 摩尔折射率: 104.0845 cm^3
• 极化性: 36.26649 Å^3
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.71
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 5