(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 763037
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H18N4O5/c1-10-6-21(17(26)19-15(10)23)9-14(22)20-7-12(13(8-20)16(24)25)11-2-4-18-5-3-11/h2-6,12-13H,7-9H2,1H3,(H,24,25)(H,19,23,26)/t12-,13+/m0/s1
• InChIKey: OPZIHLANUDFSMG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.802549
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5506096
• LogD (pH = 7.4): -4.1346483
• Log P: -2.0305963
• Molar Refractivity: 88.9599 cm^3
• Polarizability: 34.116222 Å^3
• Polar Surface Area: 119.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.79
• LOG S: -1.15
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 4