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

• ChemBase ID: 495644
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)N1CCCC1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C24H35N3O2/c1-17(2)14-26-15-20(12-21(16-26)24(29)27-10-3-4-11-27)23(28)25-22-9-8-18-6-5-7-19(18)13-22/h8-9,13,17,20-21H,3-7,10-12,14-16H2,1-2H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: OIGUZVVDBKSOLD-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07874327
• LogD (pH = 7.4): 1.0551611
• Log P: 3.530337
• Molar Refractivity: 118.3612 cm^3
• Polarizability: 45.065834 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.0
• LOG S: -4.64
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4