(3S,4R)-4-(3-methoxyphenyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 670122
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-27-17-9-5-6-15(12-17)18-13-23(14-19(18)20(24)25)21(26)22(10-11-22)16-7-3-2-4-8-16/h2-9,12,18-19H,10-11,13-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: LGMQJCWRHMKQLO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(1-phenylcyclopropyl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2295203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7214448
• LogD (pH = 7.4): -9.217946E-4
• Log P: 3.0122333
• Molar Refractivity: 100.9112 cm^3
• Polarizability: 39.27413 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.53
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5