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

• ChemBase编号: 702981
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)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(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O4/c1-19-14-31(15-20(2)35-19)27(34)24-18-30(16-22-12-8-9-13-28-22)17-23(25(24)32)26(33)29-21-10-6-4-3-5-7-11-21/h8-9,12-13,17-21H,3-7,10-11,14-16H2,1-2H3,(H,29,33)/t19-,20+
• InChIKey: BILWJJZURNZOPC-BGYRXZFFSA-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-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.103249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7623687
• LogD (pH = 7.4): 2.779535
• Log P: 2.7797587
• 摩尔折射率: 133.456 cm^3
• 极化性: 51.60448 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -6.29
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5