(3S,4R)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 657599
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H18N4O5/c1-9-11(15(23)20-17(26)19-9)6-14(22)21-7-12(13(8-21)16(24)25)10-2-4-18-5-3-10/h2-5,12-13H,6-8H2,1H3,(H,24,25)(H2,19,20,23,26)/t12-,13+/m0/s1
• InChIKey: QQEAGSHENOFLPP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.929653
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8549807
• LogD (pH = 7.4): -4.4612937
• Log P: -2.5569055
• Molar Refractivity: 90.0641 cm^3
• Polarizability: 34.116222 Å^3
• Polar Surface Area: 128.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.04
• LOG S: -1.79
• Polar Surface Area: 136.22 Å^2
• Rotatable Bonds: 4