(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 531666
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)N1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C28H35N3O2/c32-27(29-26-12-11-22-9-6-10-23(22)18-26)24-17-25(28(33)31-14-4-5-15-31)20-30(19-24)16-13-21-7-2-1-3-8-21/h1-3,7-8,11-12,18,24-25H,4-6,9-10,13-17,19-20H2,(H,29,32)/t24-,25+/m1/s1
• InChIKey: KEIGWDQBYNNZQR-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90938735
• LogD (pH = 7.4): 2.1799664
• Log P: 4.299168
• Molar Refractivity: 133.9846 cm^3
• Polarizability: 50.908226 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.54
• LOG S: -5.74
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6