(2S)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 348764
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c1-11(2)15-19-16(26-22-15)13-9-6-10-24(13)18(25)20-17-14(21-23-27-17)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,20,25)/t13-/m0/s1
• InChIKey: VKRUEABQMDYWDP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8297868
• LogD (pH = 7.4): 3.8259304
• Log P: 3.8298366
• 摩尔折射率: 103.281 cm^3
• 极化性: 39.211384 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.43
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4