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

• ChemBase ID: 404218
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCn1ccc(n1)C
• InChI: InChI=1S/C23H38N4O/c1-20-8-15-27(24-20)16-10-22(28)26-17-12-23(19-26)11-5-13-25(18-23)14-9-21-6-3-2-4-7-21/h8,15,21H,2-7,9-14,16-19H2,1H3
• InChIKey: CVHPEUAFVXDSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.31
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 4.09

JChem

• Molar Refractivity: 125.1571 cm^3
• Polarizability: 44.437492 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51927346
• LogD (pH = 7.4): 0.56492984
• Log P: 2.916562