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

• ChemBase编号: 442404
• 分子式: C18H18FN3O5
• 平均质量: 375.3510232
• 单一同位素质量: 375.12304891
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN3O5/c19-12-3-1-2-11(8-12)13-9-22(10-14(13)17(25)26)16(24)5-7-21-6-4-15(23)20-18(21)27/h1-4,6,8,13-14H,5,7,9-10H2,(H,25,26)(H,20,23,27)/t13-,14+/m0/s1
• InChIKey: NALXMEGUDFHMFM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.107923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2564889
• LogD (pH = 7.4): -2.9460847
• Log P: 0.1497188
• 摩尔折射率: 91.6755 cm^3
• 极化性: 34.7329 Å^3
• 极化表面积: 107.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.38
• 极化表面积: 112.47 Å^2