N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 364471
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cc1c(=O)[nH]c(nc1)C)C(C)C)C
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-9(2)12-7-19(24(4,22)23)8-13(12)18-14(20)5-11-6-16-10(3)17-15(11)21/h6,9,12-13H,5,7-8H2,1-4H3,(H,18,20)(H,16,17,21)/t12-,13+/m1/s1
• InChIKey: AKWLNXZQYNSVNJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6728717
• LogD (pH = 7.4): -1.678361
• Log P: -1.6727823
• Molar Refractivity: 88.716 cm^3
• Polarizability: 35.220497 Å^3
• Polar Surface Area: 107.94 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: -0.39
• LOG S: -2.78
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 4