(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 818193
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N3O6/c1-27-14-5-3-2-4-11(14)12-8-21(9-13(12)17(24)25)16(23)10-20-7-6-15(22)19-18(20)26/h2-7,12-13H,8-10H2,1H3,(H,24,25)(H,19,22,26)/t12-,13+/m0/s1
• InChIKey: ZZPYFFGGNVFKCI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0629764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8368114
• LogD (pH = 7.4): -3.5114362
• Log P: -0.38766715
• 摩尔折射率: 93.2229 cm^3
• 极化性: 35.69002 Å^3
• 极化表面积: 116.25 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.26
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 5