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

• ChemBase编号: 651578
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncsc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1cscn1
• InChI: InChI=1S/C15H21N3O2S/c19-14-7-11(8-18(14)13-3-1-2-4-13)15(20)16-6-5-12-9-21-10-17-12/h9-11,13H,1-8H2,(H,16,20)
• InChIKey: JAODSTQLHMWICS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49561548
• LogD (pH = 7.4): 0.49590093
• Log P: 0.4959046
• 摩尔折射率: 80.3708 cm^3
• 极化性: 31.211721 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.06
• LOG S: -2.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5