3-{[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 752601
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H21N3O5/c1-20-15(10-16(23)21(2)19(20)27)17(24)22-7-6-13(11-22)8-12-4-3-5-14(9-12)18(25)26/h3-5,9-10,13H,6-8,11H2,1-2H3,(H,25,26)
• InChIKey: FTEBJDFPPMEGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5997704
• LogD (pH = 7.4): -2.266035
• Log P: 0.86682296
• 摩尔折射率: 98.6484 cm^3
• 极化性: 36.764698 Å^3
• 极化表面积: 98.23 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 4