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

• ChemBase编号: 554984
• 分子式: C24H37N3O5
• 平均质量: 447.56768
• 单一同位素质量: 447.2733213
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H37N3O5/c1-17-13-27(14-18(2)32-17)24(30)21-16-26(11-12-31-3)15-20(22(21)28)23(29)25-19-9-7-5-4-6-8-10-19/h15-19H,4-14H2,1-3H3,(H,25,29)/t17-,18+
• InChIKey: SWGCZUOPDPMMMX-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1445096
• LogD (pH = 7.4): 2.1445107
• Log P: 2.1445107
• 摩尔折射率: 122.566 cm^3
• 极化性: 47.309917 Å^3
• 极化表面积: 88.18 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: 1.16
• LOG S: -4.97
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5