2-(2-hydroxyethyl)-8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 445550
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)C2(CC2)Cn2cccn2)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c24-12-11-21-13-18(5-3-16(21)25)4-1-9-22(14-18)17(26)19(6-7-19)15-23-10-2-8-20-23/h2,8,10,24H,1,3-7,9,11-15H2
• InChIKey: CLXISVYRZDQDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.2578668
• Log P: -0.2578651
• Molar Refractivity: 107.9347 cm^3
• Polarizability: 37.4941 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25799945

供应商提供(Chembridge)

• Log P: -0.31
• LOG S: -2.87
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1