3-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 685011
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21N3O5/c1-12-9-22(19(27)20-17(12)24)11-16(23)21-6-5-14(10-21)7-13-3-2-4-15(8-13)18(25)26/h2-4,8-9,14H,5-7,10-11H2,1H3,(H,25,26)(H,20,24,27)
• InChIKey: MCXDSROGHNZDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5775524
• LogD (pH = 7.4): -2.2448773
• Log P: 0.88905424
• 摩尔折射率: 96.8881 cm^3
• 极化性: 36.764698 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5