1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 700135
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-12-9-22(19(25)20-18(12)24)11-17(23)21-7-6-13(10-21)15-8-14(26-2)4-5-16(15)27-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,20,24,25)
• InChIKey: YCEZLQYGORKXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4715466
• LogD (pH = 7.4): 0.4704865
• Log P: 0.47156012
• 摩尔折射率: 97.9573 cm^3
• 极化性: 37.61321 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.89
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 5