2-hydroxy-N-[(3R,5S)-1-(oxan-4-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 720733
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2c(nccc2)O)C1)C1CCOCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cccnc1O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)21-19(26)16-10-13(11-23(16)14-5-8-27-9-6-14)22-18(25)15-4-3-7-20-17(15)24/h3-4,7,12-14,16H,5-6,8-11H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)/t13-,16+/m1/s1
• InChIKey: WEFVRADVUHRGMG-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,5S)-1-(oxan-4-yl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[(3R,5S)-5-[(isopropylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.033175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2977345
• LogD (pH = 7.4): 0.2863149
• Log P: 0.5788705
• 摩尔折射率: 100.948 cm^3
• 极化性: 38.835754 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: 1.01
• LOG S: -2.81
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5