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

• ChemBase编号: 586564
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@H]1(c2cnc(nc2)COC)O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: COCc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15(25)24-18-10-19(9-8-16-6-4-3-5-7-16)27-20(11-18)17-12-22-21(14-26-2)23-13-17/h3-7,12-13,18-20H,8-11,14H2,1-2H3,(H,24,25)/t18-,19+,20+/m1/s1
• InChIKey: DGIHXXRUCFKOKH-AABGKKOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.253872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7906532
• LogD (pH = 7.4): 1.7906542
• Log P: 1.7906543
• 摩尔折射率: 103.5018 cm^3
• 极化性: 40.171955 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 7