(2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 514340
• Molecular Formular: C27H37ClN4O
• Molecular Mass: 469.06188
• Monoisotopic Mass: 468.2655895
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C27H37ClN4O/c1-20(2)29-27(33)26-16-24(19-32(26)18-22-10-6-7-11-25(22)28)30-23-12-14-31(15-13-23)17-21-8-4-3-5-9-21/h3-11,20,23-24,26,30H,12-19H2,1-2H3,(H,29,33)/t24-,26+/m1/s1
• InChIKey: NJBASHYCXMZWLV-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(1-benzyl-4-piperidinyl)amino]-1-(2-chlorobenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2969818
• LogD (pH = 7.4): 1.1038438
• Log P: 3.733821
• Molar Refractivity: 136.4764 cm^3
• Polarizability: 53.750294 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.21
• LOG S: -3.12
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7