N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 334400
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(C1CC1)Cc1nccs1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c23-18-10-15(14-4-2-1-3-5-14)11-21(18)13-19(24)22(16-6-7-16)12-17-20-8-9-25-17/h1-5,8-9,15-16H,6-7,10-13H2
• InChIKey: ANYVDCLNPBMNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.372694
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1830398
• LogD (pH = 7.4): 1.1832309
• Log P: 1.1832333
• 摩尔折射率: 95.7806 cm^3
• 极化性: 37.089287 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6