(3S,4S)-1-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 774841
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: N1(C(=O)Cc2c(=O)[nH]cnc2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cnc[nH]c1=O)C
• InChI: InChI=1S/C14H19N3O4/c1-8(2)10-5-17(6-11(10)14(20)21)12(18)3-9-4-15-7-16-13(9)19/h4,7-8,10-11H,3,5-6H2,1-2H3,(H,20,21)(H,15,16,19)/t10-,11+/m0/s1
• InChIKey: YHAIFAAMWVMPFB-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[2-(4-oxo-3H-pyrimidin-5-yl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1960573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8401695
• LogD (pH = 7.4): -3.5574722
• Log P: -0.51648575
• Molar Refractivity: 74.3464 cm^3
• Polarizability: 28.580128 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.33
• LOG S: -2.37
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4