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

• ChemBase编号: 702560
• 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)c2ncccc2O)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ncccc1O
• InChI: InChI=1S/C16H22N4O4S/c1-3-17-15(23)11-7-10(8-20(11)13(22)9-25-2)19-16(24)14-12(21)5-4-6-18-14/h4-6,10-11,21H,3,7-9H2,1-2H3,(H,17,23)(H,19,24)/t10-,11-/m0/s1
• InChIKey: DTIRGJVCPQINGG-QWRGUYRKSA-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]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}-3-hydroxypyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.538463
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.1709502
• LogD (pH = 7.4): -0.39738488
• Log P: -0.16702889
• 摩尔折射率: 94.1196 cm^3
• 极化性: 36.14427 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: 0.67
• LOG S: -2.44
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 6