1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 575740
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: N1(C(=O)CCn2nccc2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C22H36N4O/c27-21(9-16-26-14-5-12-23-26)25-17-11-22(19-25)10-4-13-24(18-22)15-8-20-6-2-1-3-7-20/h5,12,14,20H,1-4,6-11,13,15-19H2
• InChIKey: DFDFCOHMTQGGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 7-(2-cyclohexylethyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64970356
• LogD (pH = 7.4): 0.43357155
• Log P: 2.785192
• Molar Refractivity: 120.5656 cm^3
• Polarizability: 42.675537 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -3.62
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6