(3S,4R)-4-(3-methoxyphenyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 716040
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)[nH]nc(c1)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-10-6-15(19-18-10)16(21)20-8-13(14(9-20)17(22)23)11-4-3-5-12(7-11)24-2/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)(H,22,23)/t13-,14+/m0/s1
• InChIKey: SNCUAHKTZQNUTC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8713193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89229614
• LogD (pH = 7.4): -2.4830089
• Log P: 0.643684
• Molar Refractivity: 87.7429 cm^3
• Polarizability: 32.903847 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.08
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4