N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 663328
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(nsn3)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N5O2S/c24-17-8-13(10-23(17)11-14-3-1-2-6-19-14)18(25)20-9-12-4-5-15-16(7-12)22-26-21-15/h1-7,13H,8-11H2,(H,20,25)
• InChIKey: HPFCOFXMNAVRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 96.9879 cm^3
• 极化性: 38.0753 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.588029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8781405
• LogD (pH = 7.4): 0.89559937
• Log P: 0.89582694

Provided by Chembridge

• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.84