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

• ChemBase编号: 367758
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncsc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1cscn1
• InChI: InChI=1S/C13H17N3O2S/c17-12-5-9(6-16(12)11-1-2-11)13(18)14-4-3-10-7-19-8-15-10/h7-9,11H,1-6H2,(H,14,18)
• InChIKey: YDVASSVQEUUQHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3935218
• LogD (pH = 7.4): -0.3932364
• Log P: -0.39323273
• 摩尔折射率: 71.1688 cm^3
• 极化性: 27.552351 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: -1.06
• LOG S: -1.64
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5