(2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[4-(propan-2-yl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 420317
• Molecular Formular: C28H33ClN4O
• Molecular Mass: 477.04082
• Monoisotopic Mass: 476.23428938
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)C(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H33ClN4O/c1-20(2)24-9-5-21(6-10-24)16-31-26-14-27(28(34)32-17-23-4-3-13-30-15-23)33(19-26)18-22-7-11-25(29)12-8-22/h3-13,15,20,26-27,31H,14,16-19H2,1-2H3,(H,32,34)/t26-,27-/m0/s1
• InChIKey: GPAXKJAIEYKMSD-SVBPBHIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[4-(propan-2-yl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(4-isopropylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-4-[(4-isopropylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4660802
• LogD (pH = 7.4): 2.8038592
• Log P: 4.6854415
• Molar Refractivity: 138.5044 cm^3
• Polarizability: 54.194935 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.26
• LOG S: -5.09
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8