(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 560135
• Molecular Formular: C29H32FN3O4
• Molecular Mass: 505.5804832
• Monoisotopic Mass: 505.23768474
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc2c(c(c1)OC)OCO2)Cc1ccccc1
• Canonical SMILES: COc1cc(CN[C@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCCc2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C29H32FN3O4/c1-35-26-13-21(14-27-28(26)37-19-36-27)16-32-23-15-25(33(18-23)17-20-7-3-2-4-8-20)29(34)31-12-11-22-9-5-6-10-24(22)30/h2-10,13-14,23,25,32H,11-12,15-19H2,1H3,(H,31,34)/t23-,25-/m0/s1
• InChIKey: FASHPJNHTKPDGP-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.585164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8537021
• LogD (pH = 7.4): 2.4662578
• Log P: 3.9509857
• Molar Refractivity: 138.8672 cm^3
• Polarizability: 54.255028 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.53
• LOG S: -3.93
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9