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

• ChemBase编号: 704510
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)N)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1csc(n1)N
• InChI: InChI=1S/C15H22N4O2S/c16-15-18-11(9-22-15)5-6-17-14(21)10-7-13(20)19(8-10)12-3-1-2-4-12/h9-10,12H,1-8H2,(H2,16,18)(H,17,21)
• InChIKey: VMKWCPGVVIDHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.326757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29218063
• LogD (pH = 7.4): 0.35042968
• Log P: 0.35122862
• 摩尔折射率: 84.5445 cm^3
• 极化性: 32.362915 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.86
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5