2-(2-methoxyethyl)-9-[3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 550958
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nccc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)CCn2cccn2)CCC1=O
• InChI: InChI=1S/C18H28N4O3/c1-25-14-13-21-15-18(5-3-16(21)23)6-11-20(12-7-18)17(24)4-10-22-9-2-8-19-22/h2,8-9H,3-7,10-15H2,1H3
• InChIKey: ADJDLTRIUPFJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-[3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-[3-(pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-[3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4060558
• LogD (pH = 7.4): -0.40592244
• Log P: -0.40592074
• Molar Refractivity: 105.5666 cm^3
• Polarizability: 36.448673 Å^3
• Polar Surface Area: 67.67 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: 0.2
• LOG S: -3.22
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6