N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 753981
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(onc2C)C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H24N4O4S/c1-5-17-15(22)12-6-11(7-20(12)13(21)8-25-4)18-16(23)14-9(2)19-24-10(14)3/h11-12H,5-8H2,1-4H3,(H,17,22)(H,18,23)/t11-,12+/m1/s1
• InChIKey: GLPSPVSQULIKQY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: (4R)-4-{[(3,5-dimethylisoxazol-4-yl)carbonyl]amino}-N-ethyl-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.423439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.986174
• LogD (pH = 7.4): -0.98616505
• Log P: -0.98616457
• 摩尔折射率: 95.8508 cm^3
• 极化性: 35.975517 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.99
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6