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

• ChemBase编号: 433689
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1sc(nc1C)CCC)C1CC1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C16H23N3O2S/c1-3-4-14-18-10(2)13(22-14)8-17-16(21)11-7-15(20)19(9-11)12-5-6-12/h11-12H,3-9H2,1-2H3,(H,17,21)
• InChIKey: FSTMCMWKUJIVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.226492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81906396
• LogD (pH = 7.4): 0.82024634
• Log P: 0.8202615
• 摩尔折射率: 85.0358 cm^3
• 极化性: 32.884808 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: 0.74
• LOG S: -2.18
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6