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

• ChemBase ID: 714341
• Molecular Formular: C27H37ClN4O2
• Molecular Mass: 485.06128
• Monoisotopic Mass: 484.26050412
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37ClN4O2/c1-34-16-13-29-27(33)26-17-24(20-32(26)19-22-9-5-6-10-25(22)28)30-23-11-14-31(15-12-23)18-21-7-3-2-4-8-21/h2-10,23-24,26,30H,11-20H2,1H3,(H,29,33)/t24-,26-/m0/s1
• InChIKey: XUAPVKGJHQYFKV-AHWVRZQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.106664
• LogD (pH = 7.4): 0.28591684
• Log P: 2.9134624
• Molar Refractivity: 138.3525 cm^3
• Polarizability: 54.4318 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.67
• LOG S: -2.7
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 9