(2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 702305
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: c1(C(=O)N2[C@@H](C[C@H](C2)N(C)C)C(=O)O)c(noc1C)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)onc1c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C18H20ClN3O4/c1-10-15(16(20-26-10)12-6-4-5-7-13(12)19)17(23)22-9-11(21(2)3)8-14(22)18(24)25/h4-7,11,14H,8-9H2,1-3H3,(H,24,25)/t11-,14+/m1/s1
• InChIKey: VGAFETZEKMSLFZ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.873461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6076811
• LogD (pH = 7.4): -0.61107963
• Log P: -0.6022801
• Molar Refractivity: 97.5061 cm^3
• Polarizability: 37.9976 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -3.36
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4