3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 703784
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1c(C)cc(n(c1=O)C)C)OC
• InChI: InChI=1S/C21H26N2O4/c1-13-10-14(2)22(3)20(24)19(13)21(25)23-9-8-15(12-23)17-11-16(26-4)6-7-18(17)27-5/h6-7,10-11,15H,8-9,12H2,1-5H3
• InChIKey: UHIJYSXVBLLOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,4,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5028558
• LogD (pH = 7.4): 1.5028563
• Log P: 1.5028563
• 摩尔折射率: 105.767 cm^3
• 极化性: 39.784573 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4