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

• ChemBase ID: 318017
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)CC(n1nccc1)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)CC(n2cccn2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-16(23-9-3-8-20-23)14-18(25)21-10-6-19(7-11-21)5-4-17(24)22(15-19)12-13-26-2/h3,8-9,16H,4-7,10-15H2,1-2H3
• InChIKey: MUFRYOXKYWEFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.010527819
• LogD (pH = 7.4): 0.010652702
• Log P: 0.010654295
• Molar Refractivity: 109.9854 cm^3
• Polarizability: 38.28317 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: 0.54
• LOG S: -2.3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6