3-{5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 480431
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CN1C(=O)OCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C15H20N4O5/c20-13(10-18-6-7-24-15(18)23)17-4-1-5-19-12(9-17)8-11(16-19)2-3-14(21)22/h8H,1-7,9-10H2,(H,21,22)
• InChIKey: OUOIHJPMRQAMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9414582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.668971
• LogD (pH = 7.4): -4.2933273
• Log P: -1.0997752
• 摩尔折射率: 93.3888 cm^3
• 极化性: 31.588507 Å^3
• 极化表面积: 104.97 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: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.13
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5