N-[(3S,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 427768
• Molecular Formular: C18H31N3O3S
• Molecular Mass: 369.52204
• Monoisotopic Mass: 369.20861287
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(no1)C1CCCCC1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H31N3O3S/c1-3-7-15-11-21(13-18(15)20-25(2,22)23)12-16-10-17(19-24-16)14-8-5-4-6-9-14/h10,14-15,18,20H,3-9,11-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: SSHGHHWSAAXXJD-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51169384
• LogD (pH = 7.4): 2.0372205
• Log P: 2.2776258
• Molar Refractivity: 98.8935 cm^3
• Polarizability: 39.253696 Å^3
• Polar Surface Area: 75.44 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: 2.68
• LOG S: -3.17
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6