N-[(2R,4R,6S)-2-cyclohexyl-6-(6-methoxypyridin-3-yl)oxan-4-yl]acetamide

• ChemBase编号: 430100
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: O1[C@H](c2cnc(cc2)OC)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: COc1ccc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-13(22)21-16-10-17(14-6-4-3-5-7-14)24-18(11-16)15-8-9-19(23-2)20-12-15/h8-9,12,14,16-18H,3-7,10-11H2,1-2H3,(H,21,22)/t16-,17-,18+/m1/s1
• InChIKey: KEWMLTSOQIEBON-KURKYZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(6-methoxypyridin-3-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(6-methoxypyridin-3-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(6-methoxypyridin-3-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.474763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3315685
• LogD (pH = 7.4): 2.331973
• Log P: 2.331978
• 摩尔折射率: 92.1559 cm^3
• 极化性: 36.332745 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4