5-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 603945
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)CC(C(=O)NCc2c(nns2)C(C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-11(2)16-14(25-21-20-16)8-19-17(24)12-7-15(23)22(9-12)10-13-5-3-4-6-18-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,24)
• InChIKey: BMKZHPLWIAXAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.561036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83058023
• LogD (pH = 7.4): 0.8480396
• Log P: 0.8482672
• 摩尔折射率: 94.3805 cm^3
• 极化性: 36.035095 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.07
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6