3-methyl-8-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 576552
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(Cn3nccc3)ccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-22-15-20(27-19(22)26)7-3-10-23(12-8-20)18(25)17-6-2-5-16(13-17)14-24-11-4-9-21-24/h2,4-6,9,11,13H,3,7-8,10,12,14-15H2,1H3
• InChIKey: MBRZNDCWNIQYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 3-methyl-8-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 3-methyl-8-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.566046
• LogD (pH = 7.4): 1.566168
• Log P: 1.5661695
• Molar Refractivity: 112.3569 cm^3
• Polarizability: 38.365826 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.34
• LOG S: -3.49
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3