6-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 584486
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(=O)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(c(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C19H21N3O5/c20-18(24)14-3-2-12(21-19(14)25)8-22-6-5-13(15(23)9-22)11-1-4-16-17(7-11)27-10-26-16/h1-4,7,13,15,23H,5-6,8-10H2,(H2,20,24)(H,21,25)/t13-,15+/m0/s1
• InChIKey: YUOSUZJNAPQUFE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1700535
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.404568
• LogD (pH = 7.4): -0.7805111
• Log P: -0.44145554
• 摩尔折射率: 98.8684 cm^3
• 极化性: 37.490795 Å^3
• 极化表面积: 114.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.26
• 极化表面积: 117.88 Å^2
• 可自由旋转的化学键: 4