N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase ID: 731927
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nc(nc(c1)O)C)CCC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CCC)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-6-13-9-20(10-14-8-16(21)18-12(3)17-14)11-15(13)19-24(22,23)7-5-2/h8,13,15,19H,4-7,9-11H2,1-3H3,(H,17,18,21)/t13-,15-/m0/s1
• InChIKey: OFFLQBYTSNQHQE-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]propane-1-sulfonamide
• Synonyms: N-{(3R*,4S*)-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-4-propyl-3-pyrrolidinyl}-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.484018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2537789
• LogD (pH = 7.4): 1.9180982
• Log P: 1.939087
• Molar Refractivity: 94.2376 cm^3
• Polarizability: 37.306545 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -2.36
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 7