(2S,4R)-4-(dimethylamino)-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 524618
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1c(=O)oc2c1cccc2)N(C)C
• InChI: InChI=1S/C16H19N3O5/c1-17(2)10-7-12(15(21)22)18(8-10)14(20)9-19-11-5-3-4-6-13(11)24-16(19)23/h3-6,10,12H,7-9H2,1-2H3,(H,21,22)/t10-,12+/m1/s1
• InChIKey: FYUQMILJFNXZJN-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1098106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7611759
• LogD (pH = 7.4): -2.771413
• Log P: -2.7605026
• Molar Refractivity: 83.4959 cm^3
• Polarizability: 32.50349 Å^3
• Polar Surface Area: 90.39 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: -0.88
• LOG S: -2.19
• Polar Surface Area: 95.99 Å^2
• Rotatable Bonds: 4