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

• ChemBase编号: 511505
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(24)23-18-12-19(10-8-16-6-4-3-5-7-16)26-20(13-18)17-9-11-21(25-2)22-14-17/h3-7,9,11,14,18-20H,8,10,12-13H2,1-2H3,(H,23,24)/t18-,19+,20+/m1/s1
• InChIKey: KUCWXRVUAMHLRY-AABGKKOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6749883
• LogD (pH = 7.4): 2.6753929
• Log P: 2.6753979
• 摩尔折射率: 100.3795 cm^3
• 极化性: 39.208515 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.41
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6