(3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 758054
• Molecular Formular: C18H19N3O6
• Molecular Mass: 373.35996
• Monoisotopic Mass: 373.12738534
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19N3O6/c1-20-7-14(15(22)19-18(20)26)16(23)21-8-12(13(9-21)17(24)25)10-4-3-5-11(6-10)27-2/h3-7,12-13H,8-9H2,1-2H3,(H,24,25)(H,19,22,26)/t12-,13+/m0/s1
• InChIKey: LHVYWHOZRWCLEE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(1-methyl-2,4-dioxo-3H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9700403
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8168161
• LogD (pH = 7.4): -3.4656518
• Log P: -0.27840737
• Molar Refractivity: 93.2126 cm^3
• Polarizability: 35.689877 Å^3
• Polar Surface Area: 116.25 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: -0.69
• LOG S: -2.64
• Polar Surface Area: 121.7 Å^2
• Rotatable Bonds: 4