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

• ChemBase编号: 602590
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: O1[C@H](c2cc3c(nc2)cccc3)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc2c(c1)cccc2)C1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c1-15(25)24-19-12-21(16-7-3-2-4-8-16)26-22(13-19)18-11-17-9-5-6-10-20(17)23-14-18/h5-6,9-11,14,16,19,21-22H,2-4,7-8,12-13H2,1H3,(H,24,25)/t19-,21-,22+/m1/s1
• InChIKey: CYXYPMJOXNZFTN-FCEUIQTBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.835318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2561038
• LogD (pH = 7.4): 3.2703342
• Log P: 3.270519
• 摩尔折射率: 101.4574 cm^3
• 极化性: 41.34344 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3