6-(1-phenylcyclohexanecarbonyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase ID: 482138
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: C1(C2(C1)CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)c1ccccc1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H38N4O2/c35-27(33-21-19-32(20-22-33)26-11-5-8-16-31-26)25-23-29(25)14-17-34(18-15-29)28(36)30(12-6-2-7-13-30)24-9-3-1-4-10-24/h1,3-5,8-11,16,25H,2,6-7,12-15,17-23H2
• InChIKey: HLRVOYOGZZHBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-phenylcyclohexanecarbonyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-(1-phenylcyclohexanecarbonyl)-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• Synonyms: 6-[(1-phenylcyclohexyl)carbonyl]-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3052297
• LogD (pH = 7.4): 4.1303334
• Log P: 4.17227
• Molar Refractivity: 141.9817 cm^3
• Polarizability: 54.654564 Å^3
• Polar Surface Area: 56.75 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: 2.34
• LOG S: -5.7
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4