N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 469437
• Molecular Formular: C16H27N3O2S
• Molecular Mass: 325.46948
• Monoisotopic Mass: 325.18239812
• SMILES: c1(c(onc1C)C)CN1C[C@@H]([C@@H](NC(=O)CSC)C1)C(C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H27N3O2S/c1-10(2)13-6-19(7-14-11(3)18-21-12(14)4)8-15(13)17-16(20)9-22-5/h10,13,15H,6-9H2,1-5H3,(H,17,20)/t13-,15+/m1/s1
• InChIKey: SCUHRKBNENHAPL-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0726812
• LogD (pH = 7.4): 0.69261366
• Log P: 1.4046701
• Molar Refractivity: 91.7903 cm^3
• Polarizability: 35.167767 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.8
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6