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

• ChemBase ID: 668617
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H18N4O5/c1-20-15(23)10(7-19-17(20)26)6-14(22)21-8-11(12(9-21)16(24)25)13-4-2-3-5-18-13/h2-5,7,11-12H,6,8-9H2,1H3,(H,19,26)(H,24,25)/t11-,12-/m1/s1
• InChIKey: MPUAQMYQFWQEFW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.716347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8672788
• LogD (pH = 7.4): -4.4273486
• Log P: -2.0922418
• Molar Refractivity: 88.6668 cm^3
• Polarizability: 34.116962 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: -0.18
• LOG S: -1.67
• Polar Surface Area: 125.36 Å^2
• Rotatable Bonds: 4