N-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 334196
• Molecular Formular: C15H24N4O5S
• Molecular Mass: 372.43986
• Monoisotopic Mass: 372.14674089
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H24N4O5S/c1-9(2)11-6-18(7-12(11)17-25(4,23)24)13(20)8-19-5-10(3)14(21)16-15(19)22/h5,9,11-12,17H,6-8H2,1-4H3,(H,16,21,22)/t11-,12+/m0/s1
• InChIKey: MTYXNXKDOBUGKA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4416752
• LogD (pH = 7.4): -1.4431131
• Log P: -1.4416568
• Molar Refractivity: 90.0505 cm^3
• Polarizability: 35.76545 Å^3
• Polar Surface Area: 115.89 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: -0.48
• LOG S: -2.81
• Polar Surface Area: 121.34 Å^2
• Rotatable Bonds: 4