6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2-oxo-N-(thiophen-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 316878
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)NCc1sccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H23N3O3S/c1-12-9-21(10-13(2)24-12)11-14-5-6-16(18(23)20-14)17(22)19-8-15-4-3-7-25-15/h3-7,12-13H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t12-,13+
• InChIKey: QGOFUOILSMUZDJ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2-oxo-N-(thiophen-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-2-oxo-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-2-oxo-N-(2-thienylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20360011
• LogD (pH = 7.4): 1.0963701
• Log P: 1.1367518
• 摩尔折射率: 99.3427 cm^3
• 极化性: 37.484776 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -3.78
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5