methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase ID: 554023
• Molecular Formular: C14H20ClN3O4
• Molecular Mass: 329.7793
• Monoisotopic Mass: 329.11423382
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1onc(c1)Cl)N(C)C
• InChI: InChI=1S/C14H20ClN3O4/c1-17(2)9-6-11(14(20)21-3)18(8-9)13(19)5-4-10-7-12(15)16-22-10/h7,9,11H,4-6,8H2,1-3H3/t9-,11+/m1/s1
• InChIKey: AONGBVXAUGOQNV-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-(dimethylamino)pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1369035
• LogD (pH = 7.4): -0.3636305
• Log P: 0.45151323
• Molar Refractivity: 82.1065 cm^3
• Polarizability: 31.44165 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.68
• LOG S: -2.19
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6