(3S,4S)-4-cyclopropyl-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 859924
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1c(C)noc1C
• InChI: InChI=1S/C16H22N2O4/c1-9-12(10(2)22-17-9)5-6-15(19)18-7-13(11-3-4-11)14(8-18)16(20)21/h11,13-14H,3-8H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: QURRLCMVZOLUJS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.218581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49437752
• LogD (pH = 7.4): -2.2133763
• Log P: 0.8087333
• Molar Refractivity: 80.2113 cm^3
• Polarizability: 30.443361 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.45
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5