4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-ethoxypropyl)pyridine-2-carboxamide

• ChemBase编号: 575605
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(c2cc(C(=O)NCCCOCC)ncc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOCCCNC(=O)c1nccc(c1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H27N3O3/c1-4-22-9-5-7-19-17(21)16-10-15(6-8-18-16)20-11-13(2)23-14(3)12-20/h6,8,10,13-14H,4-5,7,9,11-12H2,1-3H3,(H,19,21)/t13-,14+
• InChIKey: LYLLBCYPAUTOAT-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-ethoxypropyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-ethoxypropyl)pyridine-2-carboxamide
• 别名: 4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(3-ethoxypropyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.581277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2487512
• LogD (pH = 7.4): 1.3074183
• Log P: 1.3082258
• 摩尔折射率: 90.5024 cm^3
• 极化性: 34.333065 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7