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

• ChemBase ID: 860405
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-8-11(15(21)18-9(2)17-8)5-14(20)19-6-12(10-3-4-10)13(7-19)16(22)23/h10,12-13H,3-7H2,1-2H3,(H,22,23)(H,17,18,21)/t12-,13+/m0/s1
• InChIKey: XFEUJPRYJXTPPB-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.15017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0957303
• LogD (pH = 7.4): -3.80216
• Log P: -0.7294402
• Molar Refractivity: 82.8538 cm^3
• Polarizability: 31.522503 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: 0.36
• LOG S: -1.84
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4