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

• ChemBase编号: 575832
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)Cc1c(C)cccc1)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(c1Cc1ccccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C27H31N3O3/c1-18-7-5-6-8-23(18)14-24-26(27(32)29-15-20(3)33-21(4)16-29)25(31)13-19(2)30(24)17-22-9-11-28-12-10-22/h5-13,20-21H,14-17H2,1-4H3/t20-,21+
• InChIKey: LVBMJMJRJOEJFV-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-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)pyridin-4-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-methyl-2-(2-methylbenzyl)-1-(4-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.557603
• LogD (pH = 7.4): 3.5795074
• Log P: 3.5797956
• 摩尔折射率: 132.2672 cm^3
• 极化性: 49.576374 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.84
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5