(2S,4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 502324
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C21H24N2O4/c1-27-17-7-4-5-14(11-17)9-10-15-6-2-3-8-18(15)20(24)23-13-16(22)12-19(23)21(25)26/h2-8,11,16,19H,9-10,12-13,22H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: WMDQQJNLWTZSFR-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.430301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22548705
• LogD (pH = 7.4): 0.22426532
• Log P: 0.22745626
• Molar Refractivity: 102.0775 cm^3
• Polarizability: 39.324253 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -3.1
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6