(3S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 839754
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H19N3O3/c19-14(13-9-2-1-3-12(9)16-17-13)18-6-10(8-4-5-8)11(7-18)15(20)21/h8,10-11H,1-7H2,(H,16,17)(H,20,21)/t10-,11+/m0/s1
• InChIKey: LYMQCQCBAMCKFY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.025718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3346722
• LogD (pH = 7.4): -1.9939171
• Log P: 1.1503359
• Molar Refractivity: 76.6038 cm^3
• Polarizability: 28.493359 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -2.54
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3