3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 769009
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)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)CCN1CCOCC1)C
• InChI: InChI=1S/C27H37N3O5/c1-19-5-7-23(8-6-19)34-18-24-26(27(32)29-16-21(3)35-22(4)17-29)25(31)15-20(2)30(24)10-9-28-11-13-33-14-12-28/h5-8,15,21-22H,9-14,16-18H2,1-4H3/t21-,22+
• InChIKey: FJIINNBJXLJOIK-SZPZYZBQSA-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-[2-(morpholin-4-yl)ethyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]pyridin-4-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9347485
• LogD (pH = 7.4): 2.4894757
• Log P: 2.5040543
• 摩尔折射率: 138.0897 cm^3
• 极化性: 52.2701 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.89
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7