N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 575578
• Molecular Formular: C15H24N4O5S
• Molecular Mass: 372.43986
• Monoisotopic Mass: 372.14674089
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H24N4O5S/c1-5-6-10-8-19(9-11(10)16-25(4,23)24)14(21)12-7-13(20)18(3)15(22)17(12)2/h7,10-11,16H,5-6,8-9H2,1-4H3/t10-,11-/m1/s1
• InChIKey: FUXQPQRLMXQVLK-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3063424
• LogD (pH = 7.4): -1.3066218
• Log P: -1.3063385
• Molar Refractivity: 91.8632 cm^3
• Polarizability: 35.76545 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -3.22
• Polar Surface Area: 110.48 Å^2
• Rotatable Bonds: 4