(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 552083
• Molecular Formular: C28H32N4O2
• Molecular Mass: 456.57928
• Monoisotopic Mass: 456.25252628
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O2/c1-34-26-10-8-20(9-11-26)17-30-24-15-27(28(33)31-18-21-5-4-12-29-16-21)32(19-24)25-13-22-6-2-3-7-23(22)14-25/h2-12,16,24-25,27,30H,13-15,17-19H2,1H3,(H,31,33)/t24-,27-/m0/s1
• InChIKey: YRVXTUIZJXURAX-IGKIAQTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxyphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxybenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.184543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34565076
• LogD (pH = 7.4): 1.2802869
• Log P: 3.0670333
• Molar Refractivity: 133.7068 cm^3
• Polarizability: 52.208225 Å^3
• Polar Surface Area: 66.49 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.19
• LOG S: -3.93
• Polar Surface Area: 66.49 Å^2