N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 402095
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O4/c1-20-16-32(17-21(2)36-20)28(35)25-19-31(15-13-22-10-8-9-14-29-22)18-24(26(25)33)27(34)30-23-11-6-4-3-5-7-12-23/h8-10,14,18-21,23H,3-7,11-13,15-17H2,1-2H3,(H,30,34)/t20-,21+
• InChIKey: JIILMPPEFPDJGQ-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.134414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9843402
• LogD (pH = 7.4): 3.0163467
• Log P: 3.0167716
• 摩尔折射率: 138.1554 cm^3
• 极化性: 53.369816 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.7
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6