N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 745596
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H21N3O3/c1-11-7-12(2)21-18(24)17(11)19(25)22-14(10-23)8-13-9-20-16-6-4-3-5-15(13)16/h3-7,9,14,20,23H,8,10H2,1-2H3,(H,21,24)(H,22,25)/t14-/m0/s1
• InChIKey: IFOQJOMEQZCHKH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034337
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.9478325
• LogD (pH = 7.4): 0.9477445
• Log P: 0.9478338
• 摩尔折射率: 97.3562 cm^3
• 极化性: 37.6087 Å^3
• 极化表面积: 94.22 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: 3
• 质子供体: 4
• Log P: 0.74
• LOG S: -2.31
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5