(3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 412333
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c25-20(16-11-22-23-19(16)15-9-5-2-6-10-15)24-12-17(18(13-24)21(26)27)14-7-3-1-4-8-14/h1,3-4,7-8,11,15,17-18H,2,5-6,9-10,12-13H2,(H,22,23)(H,26,27)/t17-,18+/m0/s1
• InChIKey: QCHFTVTUTNPLNH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.966967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5564859
• LogD (pH = 7.4): -0.07750616
• Log P: 3.1035209
• Molar Refractivity: 102.6044 cm^3
• Polarizability: 38.814503 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4