1-cyclopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 760924
• 分子式: C14H19N3O2S2
• 平均质量: 325.44956
• 单一同位素质量: 325.09186886
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)CSC)C1CC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C14H19N3O2S2/c1-20-8-12-16-10(7-21-12)5-15-14(19)9-4-13(18)17(6-9)11-2-3-11/h7,9,11H,2-6,8H2,1H3,(H,15,19)
• InChIKey: XBZPXRVJPFVEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10634396
• LogD (pH = 7.4): 0.106393054
• Log P: 0.10639388
• 摩尔折射率: 83.3903 cm^3
• 极化性: 32.447605 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6