N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 563461
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1sc(nc1C)CCC)C(C)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-5-6-14-18-11(4)13(22-14)8-17-16(21)12-7-15(20)19(9-12)10(2)3/h10,12H,5-9H2,1-4H3,(H,17,21)
• InChIKey: IDWYYPRKTHOIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.329585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1268824
• LogD (pH = 7.4): 1.1280648
• Log P: 1.1280799
• 摩尔折射率: 86.992 cm^3
• 极化性: 33.601643 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: 1.25
• LOG S: -2.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6