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

• ChemBase编号: 850292
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H17N5O2S/c24-17-7-14(11-23(17)10-13-2-1-5-19-8-13)18(25)20-9-12-3-4-15-16(6-12)22-26-21-15/h1-6,8,14H,7,9-11H2,(H,20,25)
• InChIKey: OYOCZCXXYLICJO-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 极化性: 38.074463 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: 14.582478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74208057
• LogD (pH = 7.4): 0.8133454
• Log P: 0.8143551
• 摩尔折射率: 97.5101 cm^3

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