1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 320818
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)CCn2nccc2)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-2-25-18-21(20-7-4-3-5-8-20)17-23(19-25)10-15-26(16-11-23)22(28)9-14-27-13-6-12-24-27/h3-8,12-13,21H,2,9-11,14-19H2,1H3
• InChIKey: LBFZYBVNVGFLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 2-ethyl-4-phenyl-9-[3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9601024
• LogD (pH = 7.4): 0.24449907
• Log P: 2.4485397
• Molar Refractivity: 124.2128 cm^3
• Polarizability: 43.719013 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.35
• LOG S: -4.83
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5