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

• ChemBase编号: 577514
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [C@H]1(c2c(nccc2)NC)O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CNc1ncccc1[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-15(25)24-17-13-18(11-10-16-7-4-3-5-8-16)26-20(14-17)19-9-6-12-23-21(19)22-2/h3-9,12,17-18,20H,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)/t17-,18+,20+/m1/s1
• InChIKey: DQQFIXOVORHADT-HBFSDRIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.712262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5281072
• LogD (pH = 7.4): 2.2743278
• Log P: 2.3058474
• 摩尔折射率: 104.1101 cm^3
• 极化性: 39.669582 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6