1-[2-(dimethylamino)ethyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 669824
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C25H35N3O3/c1-18-15-23(29)24(25(30)27-16-19(2)31-20(3)17-27)22(28(18)14-13-26(4)5)12-11-21-9-7-6-8-10-21/h6-10,15,19-20H,11-14,16-17H2,1-5H3/t19-,20+
• InChIKey: UKUSDUSZFZBUSE-BGYRXZFFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53770626
• LogD (pH = 7.4): 2.3038166
• Log P: 3.0227869
• 摩尔折射率: 127.3904 cm^3
• 极化性: 47.93786 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.07
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6