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

• ChemBase编号: 707655
• 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)c2noc(c2)C)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C15H22N4O4S/c1-4-16-15(22)12-6-10(7-19(12)13(20)8-24-3)17-14(21)11-5-9(2)23-18-11/h5,10,12H,4,6-8H2,1-3H3,(H,16,22)(H,17,21)/t10-,12-/m0/s1
• InChIKey: CQVGIRLHQFLHBK-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.530248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73168445
• LogD (pH = 7.4): -0.73168725
• Log P: -0.7316844
• 摩尔折射率: 90.8873 cm^3
• 极化性: 34.229397 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: -0.92
• LOG S: -2.31
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6