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

• ChemBase ID: 349896
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1nccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCCn1cccn1
• InChI: InChI=1S/C15H21N3O3/c19-14(3-1-7-18-8-2-6-16-18)17-9-12(11-4-5-11)13(10-17)15(20)21/h2,6,8,11-13H,1,3-5,7,9-10H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: FNVVSIJKZKBQBW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2223682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8381426
• LogD (pH = 7.4): -2.5577788
• Log P: 0.46245676
• Molar Refractivity: 87.5619 cm^3
• Polarizability: 29.552998 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.89
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6