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

• ChemBase编号: 529637
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(c(=O)[nH]c(cc1)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O3S/c1-14-11-25(12-15(2)28-14)13-17-7-8-19(22(27)24-17)21(26)23-10-18-9-16-5-3-4-6-20(16)29-18/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)(H,24,27)/t14-,15+
• InChIKey: FYLRTPFSPSIMRA-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.166397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.299183
• LogD (pH = 7.4): 2.191953
• Log P: 2.2323346
• 摩尔折射率: 115.577 cm^3
• 极化性: 44.966663 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: 2.51
• LOG S: -4.9
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5