5-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 567286
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H20N4O4/c1-9-3-4-13(24-9)11-7-20(8-12(11)17)14(21)5-10-6-18-16(23)19(2)15(10)22/h3-4,6,11-12H,5,7-8,17H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
• InChIKey: NMZZFMSVAZHFHZ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.564657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.167523
• LogD (pH = 7.4): -2.697765
• Log P: -1.4701107
• Molar Refractivity: 85.4667 cm^3
• Polarizability: 32.75997 Å^3
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.02
• Polar Surface Area: 114.33 Å^2
• Rotatable Bonds: 3