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

• ChemBase编号: 778125
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@H]1(c2cnc(nc2)OC)O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: COc1ncc(cn1)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14(24)23-17-10-18(9-8-15-6-4-3-5-7-15)26-19(11-17)16-12-21-20(25-2)22-13-16/h3-7,12-13,17-19H,8-11H2,1-2H3,(H,23,24)/t17-,18+,19+/m1/s1
• InChIKey: CMRQNUQEEPGBTJ-QYZOEREBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0538845
• LogD (pH = 7.4): 2.0538883
• Log P: 2.0538886
• 摩尔折射率: 98.8332 cm^3
• 极化性: 38.328506 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6