N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 558918
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2O)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1C)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H24N6O3/c1-3-19-17(26)13-9-12(10-24(13)11-15-20-7-8-23(15)2)22-18(27)16-14(25)5-4-6-21-16/h4-8,12-13,25H,3,9-11H2,1-2H3,(H,19,26)(H,22,27)/t12-,13-/m0/s1
• InChIKey: ABEDUORQVSBKEH-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.576048
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.69493026
• LogD (pH = 7.4): -0.36677322
• Log P: -0.27457106
• 摩尔折射率: 99.1593 cm^3
• 极化性: 37.841747 Å^3
• 极化表面积: 112.38 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: 6
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 6