2-(3-hydroxypropyl)-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 855073
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H30N4O3/c1-14-17(15(2)21(3)20-14)18(26)22-10-7-19(8-11-22)6-5-16(25)23(13-19)9-4-12-24/h24H,4-13H2,1-3H3
• InChIKey: CWWFXJAZSMKOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-(trimethyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-(trimethylpyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7160561
• LogD (pH = 7.4): -0.7155753
• Log P: -0.71556914
• Molar Refractivity: 111.8942 cm^3
• Polarizability: 37.77617 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -2.73
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4