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

• ChemBase编号: 826627
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-13(23)22-15-11-17(14-7-4-3-5-8-14)24-18(12-15)16-9-6-10-21-19(16)20-2/h6,9-10,14-15,17-18H,3-5,7-8,11-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,17-,18+/m1/s1
• InChIKey: UJVNAOWOZHERSK-NXHRZFHOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.709713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1846884
• LogD (pH = 7.4): 1.9309082
• Log P: 1.9624276
• 摩尔折射率: 95.8865 cm^3
• 极化性: 36.788834 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.64
• LOG S: -3.01
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4