(3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 521605
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N3O5/c1-19-14(8-15(22)20(2)18(19)26)16(23)21-9-12(13(10-21)17(24)25)11-6-4-3-5-7-11/h3-8,12-13H,9-10H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: BRVVZWUWRBPZRQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.034999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3325928
• LogD (pH = 7.4): -2.9953327
• Log P: 0.14332339
• Molar Refractivity: 92.8771 cm^3
• Polarizability: 34.964558 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.65
• Polar Surface Area: 101.61 Å^2
• Rotatable Bonds: 3