methyl 2-{[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase ID: 578665
• Molecular Formular: C14H23N3O5S
• Molecular Mass: 345.41452
• Monoisotopic Mass: 345.13584185
• SMILES: c1(nc(oc1)CN1C[C@H]([C@@H](C1)C(C)C)NS(=O)(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H23N3O5S/c1-9(2)10-5-17(6-11(10)16-23(4,19)20)7-13-15-12(8-22-13)14(18)21-3/h8-11,16H,5-7H2,1-4H3/t10-,11+/m0/s1
• InChIKey: WIJBGPVOIHEMII-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-{[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-({(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}methyl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.450964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8757694
• LogD (pH = 7.4): -0.039355762
• Log P: -0.2049575
• Molar Refractivity: 83.4176 cm^3
• Polarizability: 33.55476 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.5
• LOG S: -1.14
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6