N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 676968
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCc2c(onc2C)C)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C16H27N3O4S/c1-10(2)14-8-19(9-15(14)18-24(5,21)22)16(20)7-6-13-11(3)17-23-12(13)4/h10,14-15,18H,6-9H2,1-5H3/t14-,15+/m0/s1
• InChIKey: UGXHXJOKUWTGDL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06740516
• LogD (pH = 7.4): 0.06708097
• Log P: 0.06746397
• Molar Refractivity: 91.8926 cm^3
• Polarizability: 35.96942 Å^3
• Polar Surface Area: 92.51 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: 1.04
• LOG S: -2.69
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5