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

• ChemBase编号: 525924
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C18H24N2O2/c1-12(2)7-17-9-16(20-13(3)21)10-18(22-17)15-6-4-5-14(8-15)11-19/h4-6,8,12,16-18H,7,9-10H2,1-3H3,(H,20,21)/t16-,17+,18+/m1/s1
• InChIKey: AYHIBLUGWGDLGM-SQNIBIBYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.813929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4655952
• LogD (pH = 7.4): 2.4655955
• Log P: 2.4655955
• 摩尔折射率: 85.9349 cm^3
• 极化性: 33.57985 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.96
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4