N-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 426473
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)c1occc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H24N4O3S/c1-3-5-14-11-21(12-15(14)20-25(2,22)23)10-13-8-18-17(19-9-13)16-6-4-7-24-16/h4,6-9,14-15,20H,3,5,10-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RFZRLEOOKLJEKI-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.548499
• LogD (pH = 7.4): 1.0591813
• Log P: 1.3749932
• Molar Refractivity: 106.2466 cm^3
• Polarizability: 38.389393 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -1.86
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6