N-[(2S,4R,6S)-2-(3,5-dichloropyridin-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 735103
• 分子式: C16H22Cl2N2O2
• 平均质量: 345.26408
• 单一同位素质量: 344.10583331
• SMILES: [C@H]1(c2c(Cl)cncc2Cl)O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-9(2)4-12-5-11(20-10(3)21)6-15(22-12)16-13(17)7-19-8-14(16)18/h7-9,11-12,15H,4-6H2,1-3H3,(H,20,21)/t11-,12+,15+/m1/s1
• InChIKey: FSNKLNBJLDBAFB-XUJVJEKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(3,5-dichloropyridin-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(3,5-dichloropyridin-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(3,5-dichloropyridin-4-yl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.080495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5998857
• LogD (pH = 7.4): 2.5999157
• Log P: 2.5999162
• 摩尔折射率: 87.666 cm^3
• 极化性: 34.685936 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4