1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 549100
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: C1(C2(C1)CCN(C(=O)CSc1ccccc1)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C27H33N3O2S/c31-25(21-33-23-9-5-2-6-10-23)29-13-11-27(12-14-29)19-24(27)26(32)30-17-15-28(16-18-30)20-22-7-3-1-4-8-22/h1-10,24H,11-21H2
• InChIKey: LDLPQCOWMMVLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[1-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: 1-[(4-benzyl-1-piperazinyl)carbonyl]-6-[(phenylthio)acetyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.84809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2952968
• LogD (pH = 7.4): 2.667753
• Log P: 2.816975
• Molar Refractivity: 134.5464 cm^3
• Polarizability: 52.352364 Å^3
• Polar Surface Area: 43.86 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: 3.06
• LOG S: -3.22
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6