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

• ChemBase编号: 360491
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2O)C1)CC#CCC
• Canonical SMILES: CCC#CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H24N4O3/c1-3-5-6-10-22-12-13(11-14(22)17(24)19-4-2)21-18(25)16-15(23)8-7-9-20-16/h7-9,13-14,23H,3-4,10-12H2,1-2H3,(H,19,24)(H,21,25)/t13-,14-/m0/s1
• InChIKey: OCLQDASWBYIUGS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pent-2-yn-1-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-pent-2-yn-1-ylpyrrolidin-3-yl}-3-hydroxypyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.56083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9788395
• LogD (pH = 7.4): 1.2542855
• Log P: 1.3568066
• 摩尔折射率: 95.0502 cm^3
• 极化性: 35.912792 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.51
• LOG S: -3.0
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 7