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

• ChemBase编号: 849792
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncoc2C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1ncoc1C
• InChI: InChI=1S/C15H22N4O4S/c1-4-16-14(21)11-5-10(6-19(11)12(20)7-24-3)18-15(22)13-9(2)23-8-17-13/h8,10-11H,4-7H2,1-3H3,(H,16,21)(H,18,22)/t10-,11+/m1/s1
• InChIKey: HXQBFQIKBRXDJA-MNOVXSKESA-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]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: (4R)-N-ethyl-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.205756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1543385
• LogD (pH = 7.4): -1.1543385
• Log P: -1.1543385
• 摩尔折射率: 90.1547 cm^3
• 极化性: 34.226616 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: -0.88
• LOG S: -2.34
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6