5-chloro-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: 609671
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H20ClN3O3/c1-10-16(18(25)22-11(2)17(10)20)19(26)23-13(9-24)7-12-8-21-15-6-4-3-5-14(12)15/h3-6,8,13,21,24H,7,9H2,1-2H3,(H,22,25)(H,23,26)/t13-/m0/s1
• InChIKey: BQHCIYMWTIEWKK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-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: 5-chloro-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.672653
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.4564042
• LogD (pH = 7.4): 1.4543825
• Log P: 1.4564302
• 摩尔折射率: 102.0724 cm^3
• 极化性: 39.444256 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: 0.93
• LOG S: -2.72
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 5