8-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 789851
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-2-27-14-10-20(24-27)22(29)25-15-11-23(12-16-25)17-21(28)26(18-23)13-6-9-19-7-4-3-5-8-19/h3-5,7-8,10,14H,2,6,9,11-13,15-18H2,1H3
• InChIKey: RNBKIQUDVAHVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-ethyl-1H-pyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1-ethylpyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3394325
• LogD (pH = 7.4): 2.3394341
• Log P: 2.3394341
• Molar Refractivity: 124.7395 cm^3
• Polarizability: 43.185146 Å^3
• Polar Surface Area: 58.44 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: 1.31
• LOG S: -3.19
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6