N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase ID: 671663
• Molecular Formular: C14H25N3O3S
• Molecular Mass: 315.4316
• Monoisotopic Mass: 315.16166268
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1onc(c1)C)C(C)C)CC
• Canonical SMILES: CCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H25N3O3S/c1-5-21(18,19)16-14-9-17(8-13(14)10(2)3)7-12-6-11(4)15-20-12/h6,10,13-14,16H,5,7-9H2,1-4H3/t13-,14+/m1/s1
• InChIKey: MSFFTKAZFJJNRB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]ethanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[(3-methyl-5-isoxazolyl)methyl]-3-pyrrolidinyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.567163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4056808
• LogD (pH = 7.4): 0.1994186
• Log P: 0.51557124
• Molar Refractivity: 82.5113 cm^3
• Polarizability: 32.63565 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.31
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5