N-[(2R,4R,6S)-2-cyclohexyl-6-(isoquinolin-5-yl)oxan-4-yl]acetamide

• ChemBase编号: 441027
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cccc2c1ccnc2)C1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c1-15(25)24-18-12-21(16-6-3-2-4-7-16)26-22(13-18)20-9-5-8-17-14-23-11-10-19(17)20/h5,8-11,14,16,18,21-22H,2-4,6-7,12-13H2,1H3,(H,24,25)/t18-,21-,22+/m1/s1
• InChIKey: QRAYIXIDVDFNCV-QIJUGHKUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(isoquinolin-5-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(isoquinolin-5-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-isoquinolin-5-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.799192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.799461
• LogD (pH = 7.4): 2.8834553
• Log P: 2.8846686
• 摩尔折射率: 101.8294 cm^3
• 极化性: 41.33844 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: 2.34
• LOG S: -3.77
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3