3-{5-[2-(1,1-dioxo-1λ6-thiolan-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 397009
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S1(=O)(=O)CC(CCN2Cc3n(nc(c3)CCC(=O)O)CCC2)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H25N3O4S/c20-16(21)3-2-14-10-15-11-18(6-1-7-19(15)17-14)8-4-13-5-9-24(22,23)12-13/h10,13H,1-9,11-12H2,(H,20,21)
• InChIKey: PTYBFHDTHFOMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.95

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.864958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0067537
• LogD (pH = 7.4): -3.7331731
• Log P: -2.9987276
• 摩尔折射率: 102.4108 cm^3
• 极化性: 35.82157 Å^3
• 极化表面积: 92.5 Å^2