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

• ChemBase ID: 556953
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N3O3/c22-17(16-12-7-4-8-15(12)19-20-16)21-9-13(14(10-21)18(23)24)11-5-2-1-3-6-11/h1-3,5-6,13-14H,4,7-10H2,(H,19,20)(H,23,24)/t13-,14+/m0/s1
• InChIKey: OPISYTZGJBOTLU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0803323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5835849
• LogD (pH = 7.4): -1.0950246
• Log P: 2.016278
• Molar Refractivity: 89.3514 cm^3
• Polarizability: 33.237564 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: 0.95
• LOG S: -2.38
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3