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

• ChemBase编号: 784357
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: C1(C(=O)N(Cc2nc3c(s2)cccc3)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H20N4O2S/c1-23(13-18-22-16-6-2-3-7-17(16)27-18)20(26)15-9-19(25)24(12-15)11-14-5-4-8-21-10-14/h2-8,10,15H,9,11-13H2,1H3
• InChIKey: KSPKVGINIFKKOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0354694
• LogD (pH = 7.4): 1.1067842
• Log P: 1.1077945
• 摩尔折射率: 102.3221 cm^3
• 极化性: 40.73592 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.54
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5