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

• ChemBase编号: 592021
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-12(24)23-15-10-17(13-5-7-14(20)8-6-13)25-18(11-15)16-4-3-9-22-19(16)21-2/h3-9,15,17-18H,10-11H2,1-2H3,(H,21,22)(H,23,24)/t15-,17-,18+/m1/s1
• InChIKey: CVUWSLACPZCWIW-NXHRZFHOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.80792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3989936
• LogD (pH = 7.4): 2.1451497
• Log P: 2.1766622
• 摩尔折射率: 99.5589 cm^3
• 极化性: 37.928707 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: 1.36
• LOG S: -2.98
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4