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

• ChemBase编号: 782369
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(nccc2)O)C1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H22N4O3S/c1-2-19-18(25)15-8-13(10-22(15)9-12-5-7-26-11-12)21-17(24)14-4-3-6-20-16(14)23/h3-7,11,13,15H,2,8-10H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m1/s1
• InChIKey: ZZGYMAZIGOOPOF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(3-thienylmethyl)pyrrolidin-3-yl]-2-hydroxynicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.0322895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8280043
• LogD (pH = 7.4): 1.6705498
• Log P: 1.7060244
• 摩尔折射率: 99.7721 cm^3
• 极化性: 37.909527 Å^3
• 极化表面积: 94.56 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: 0.06
• LOG S: -3.29
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6