(3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 645156
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H23NO3/c1-14-5-2-3-8-18(14)19-12-23(13-20(19)22(25)26)21(24)17-10-9-15-6-4-7-16(15)11-17/h2-3,5,8-11,19-20H,4,6-7,12-13H2,1H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: HJQOACXCAJPRKB-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2138453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7699773
• LogD (pH = 7.4): 1.051581
• Log P: 4.0755715
• Molar Refractivity: 101.0457 cm^3
• Polarizability: 38.14537 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.75
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3