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

• ChemBase编号: 622365
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)Cc1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2S/c25-20-11-16(13-24(20)18-8-4-5-9-18)21(26)22-12-17-14-27-19(23-17)10-15-6-2-1-3-7-15/h1-3,6-7,14,16,18H,4-5,8-13H2,(H,22,26)
• InChIKey: UUIKYLBESKMWDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2158947
• LogD (pH = 7.4): 2.2162912
• Log P: 2.2162964
• 摩尔折射率: 104.834 cm^3
• 极化性: 40.681202 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: 2.06
• LOG S: -3.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6