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

• ChemBase编号: 344188
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(nccc2)O)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1cccnc1O
• InChI: InChI=1S/C16H22N4O4S/c1-3-17-16(24)12-7-10(8-20(12)13(21)9-25-2)19-15(23)11-5-4-6-18-14(11)22/h4-6,10,12H,3,7-9H2,1-2H3,(H,17,24)(H,18,22)(H,19,23)/t10-,12+/m1/s1
• InChIKey: RSOFPPHJJAYWGQ-PWSUYJOCSA-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]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}-2-hydroxynicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.032192
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0415466
• LogD (pH = 7.4): 0.040580437
• Log P: 0.041578315
• 摩尔折射率: 94.8051 cm^3
• 极化性: 36.14227 Å^3
• 极化表面积: 111.63 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: 3
• Log P: -0.39
• LOG S: -2.85
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 6