N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 602903
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2O)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H26N4O4/c1-2-19-17(24)14-10-12(11-22(14)13-5-8-26-9-6-13)21-18(25)16-15(23)4-3-7-20-16/h3-4,7,12-14,23H,2,5-6,8-11H2,1H3,(H,19,24)(H,21,25)/t12-,14-/m0/s1
• InChIKey: FXUMCPGPMXUTBV-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-3-hydroxypyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 6.9140587
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7823626
• LogD (pH = 7.4): -0.5627625
• Log P: -0.6437547
• 摩尔折射率: 95.8437 cm^3
• 极化性: 37.005455 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5