N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 582893
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: n1(c(=O)cccc1)CC(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O=C(Cn1ccccc1=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C16H16N2O3/c19-13-9-11-5-1-2-6-12(11)16(13)17-14(20)10-18-8-4-3-7-15(18)21/h1-8,13,16,19H,9-10H2,(H,17,20)/t13-,16-/m1/s1
• InChIKey: LBXLKXXFYPBMBV-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.88771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32904845
• LogD (pH = 7.4): 0.32904723
• Log P: 0.32904848
• 摩尔折射率: 79.3004 cm^3
• 极化性: 29.842913 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.81
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3