N-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 692392
• Molecular Formular: C15H24N4O5S
• Molecular Mass: 372.43986
• Monoisotopic Mass: 372.14674089
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H24N4O5S/c1-10(2)11-8-19(9-12(11)17-25(3,23)24)14(21)5-7-18-6-4-13(20)16-15(18)22/h4,6,10-12,17H,5,7-9H2,1-3H3,(H,16,20,22)/t11-,12+/m0/s1
• InChIKey: QFDLLSVFEAEEKI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.67254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.600223
• LogD (pH = 7.4): -1.6024382
• Log P: -1.6001946
• Molar Refractivity: 90.3928 cm^3
• Polarizability: 35.76545 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -2.31
• Polar Surface Area: 121.34 Å^2
• Rotatable Bonds: 5