2-(2-methoxyethyl)-8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 691336
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: n1(nccc1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CCn2nccc2C)CCC1=O
• InChI: InChI=1S/C19H30N4O3/c1-16-5-9-20-23(16)11-6-18(25)21-10-3-7-19(14-21)8-4-17(24)22(15-19)12-13-26-2/h5,9H,3-4,6-8,10-15H2,1-2H3
• InChIKey: BBXCVJSWONQTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.05083674
• LogD (pH = 7.4): -0.050456792
• Log P: -0.050451946
• Molar Refractivity: 110.5623 cm^3
• Polarizability: 38.20653 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: 0.78
• LOG S: -2.51
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6