(3S,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 422525
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1c[nH]nc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCc1cn[nH]c1
• InChI: InChI=1S/C15H21N3O3/c19-14(3-1-2-10-6-16-17-7-10)18-8-12(11-4-5-11)13(9-18)15(20)21/h6-7,11-13H,1-5,8-9H2,(H,16,17)(H,20,21)/t12-,13+/m0/s1
• InChIKey: FKXVEHUUDDULMX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2225113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44121355
• LogD (pH = 7.4): -2.1600418
• Log P: 0.86200905
• Molar Refractivity: 77.3165 cm^3
• Polarizability: 29.551786 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.1
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6