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

• ChemBase编号: 444354
• 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)NCCc1nccs1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nccs1
• InChI: InChI=1S/C13H17N3O2S/c17-12-7-9(8-16(12)10-1-2-10)13(18)15-4-3-11-14-5-6-19-11/h5-6,9-10H,1-4,7-8H2,(H,15,18)
• InChIKey: QFKHPDJIGVAQQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40192252
• LogD (pH = 7.4): -0.40154302
• Log P: -0.4015382
• 摩尔折射率: 71.018 cm^3
• 极化性: 27.553732 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: -0.27
• LOG S: -2.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5