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

• ChemBase ID: 379904
• Molecular Formular: C27H29ClN4O
• Molecular Mass: 460.99836
• Monoisotopic Mass: 460.20298925
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(Cl)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: Clc1cccc(c1)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H29ClN4O/c28-23-9-3-5-19(11-23)16-30-24-14-26(27(33)31-17-20-6-4-10-29-15-20)32(18-24)25-12-21-7-1-2-8-22(21)13-25/h1-11,15,24-26,30H,12-14,16-18H2,(H,31,33)/t24-,26-/m0/s1
• InChIKey: IAQLBRSNVFPZHP-AHWVRZQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.638887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45623478
• LogD (pH = 7.4): 2.1218367
• Log P: 3.8287494
• Molar Refractivity: 132.0484 cm^3
• Polarizability: 51.542873 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.98
• LOG S: -4.79
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7