N-[(3S,4R)-4-propyl-1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 333311
• Molecular Formular: C15H25N3O4S
• Molecular Mass: 343.4417
• Monoisotopic Mass: 343.1565773
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)noc(c1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1noc(c1)CCC
• InChI: InChI=1S/C15H25N3O4S/c1-4-6-11-9-18(10-14(11)17-23(3,20)21)15(19)13-8-12(7-5-2)22-16-13/h8,11,14,17H,4-7,9-10H2,1-3H3/t11-,14-/m1/s1
• InChIKey: XJBIULAJZLPWLZ-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[(5-propyl-3-isoxazolyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0218471
• LogD (pH = 7.4): 1.0215672
• Log P: 1.0218507
• Molar Refractivity: 87.4541 cm^3
• Polarizability: 34.02185 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.28
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 6