3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 403576
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)COc1ccc(cc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O4/c1-18-8-10-23(11-9-18)33-17-24-26(27(32)29-14-20(3)34-21(4)15-29)25(31)13-19(2)30(24)16-22-7-5-6-12-28-22/h5-13,20-21H,14-17H2,1-4H3/t20-,21+
• InChIKey: YKZFNNVDRGWIFE-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-(4-methylphenoxymethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-methyl-2-[(4-methylphenoxy)methyl]-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2748144
• LogD (pH = 7.4): 3.2919595
• Log P: 3.292183
• 摩尔折射率: 132.9296 cm^3
• 极化性: 50.256287 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 1.33
• LOG S: -4.67
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6