1-(4-phenylpiperazine-1-carbonyl)-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane

• ChemBase ID: 340109
• Molecular Formular: C29H43N3O
• Molecular Mass: 449.67122
• Monoisotopic Mass: 449.34061301
• SMILES: C1(C2(C1)CCN(CCC1=C(CCCC1(C)C)C)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)CCC1=C(C)CCCC1(C)C)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H43N3O/c1-23-8-7-12-28(2,3)25(23)11-15-30-16-13-29(14-17-30)22-26(29)27(33)32-20-18-31(19-21-32)24-9-5-4-6-10-24/h4-6,9-10,26H,7-8,11-22H2,1-3H3
• InChIKey: UASICSNIXFUAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazine-1-carbonyl)-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-(4-phenylpiperazine-1-carbonyl)-6-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-6-azaspiro[2.5]octane
• Synonyms: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2322509
• LogD (pH = 7.4): 2.3170242
• Log P: 4.6710157
• Molar Refractivity: 138.3344 cm^3
• Polarizability: 53.435986 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.77
• LOG S: -5.07
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5