(3S,4S)-1-(cyclohexylcarbamoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 518795
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C15H24N2O3/c18-14(19)13-9-17(8-12(13)10-6-7-10)15(20)16-11-4-2-1-3-5-11/h10-13H,1-9H2,(H,16,20)(H,18,19)/t12-,13+/m0/s1
• InChIKey: VIMBQDAOHBJDPQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(cyclohexylcarbamoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(cyclohexylcarbamoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(cyclohexylamino)carbonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4504237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4384899
• LogD (pH = 7.4): -1.3248847
• Log P: 1.523749
• Molar Refractivity: 74.2928 cm^3
• Polarizability: 29.069256 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.23
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3