(3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 737099
• Molecular Formular: C24H36N2O2
• Molecular Mass: 384.55484
• Monoisotopic Mass: 384.2776784
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H36N2O2/c1-18(2)14-25-15-19(12-22(16-25)24(27)26-10-3-4-11-26)17-28-23-9-8-20-6-5-7-21(20)13-23/h8-9,13,18-19,22H,3-7,10-12,14-17H2,1-2H3/t19-,22+/m0/s1
• InChIKey: HDTKFOWEJCCISB-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(2-methylpropyl)-5-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-isobutyl-5-(1-pyrrolidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58047116
• LogD (pH = 7.4): 1.628058
• Log P: 4.0213857
• Molar Refractivity: 114.5594 cm^3
• Polarizability: 44.552227 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.06
• LOG S: -4.25
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5