(3S,4R)-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 430688
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N3O6/c1-26-10-4-2-3-9(5-10)12-7-20(8-13(12)16(23)24)15(22)11-6-18-17(25)19-14(11)21/h2-6,12-13H,7-8H2,1H3,(H,23,24)(H2,18,19,21,25)/t12-,13+/m0/s1
• InChIKey: DVPPTQIKBWIEEL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,4-dioxo-1,3-dihydropyrimidine-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.911816
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0965347
• LogD (pH = 7.4): -3.720833
• Log P: -0.5020834
• 摩尔折射率: 88.3159 cm^3
• 极化性: 33.866955 Å^3
• 极化表面积: 125.04 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: 6
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.96
• 极化表面积: 132.56 Å^2
• 可自由旋转的化学键: 4