6-(adamantane-1-carbonyl)-1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase ID: 734528
• Molecular Formular: C30H41N3O2
• Molecular Mass: 475.66544
• Monoisotopic Mass: 475.31987757
• SMILES: C1(C2(C1)CCN(C(=O)C13CC4CC(C1)CC(C3)C4)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C12CC3CC(C2)CC(C1)C3)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H41N3O2/c34-27(32-12-10-31(11-13-32)21-22-4-2-1-3-5-22)26-20-29(26)6-8-33(9-7-29)28(35)30-17-23-14-24(18-30)16-25(15-23)19-30/h1-5,23-26H,6-21H2
• InChIKey: AYARFIMYWYNMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(adamantane-1-carbonyl)-1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-(adamantane-1-carbonyl)-1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• Synonyms: 6-(1-adamantylcarbonyl)-1-[(4-benzyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9069229
• LogD (pH = 7.4): 3.2794163
• Log P: 3.428639
• Molar Refractivity: 137.8856 cm^3
• Polarizability: 54.09766 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -3.32
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4