2-cyclopropyl-8-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 540583
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1oc(cc1)Cn1nccc1)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O3/c26-19-7-9-21(15-25(19)16-3-4-16)8-1-11-23(14-21)20(27)18-6-5-17(28-18)13-24-12-2-10-22-24/h2,5-6,10,12,16H,1,3-4,7-9,11,13-15H2
• InChIKey: POVRHCIFZFYTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9097162
• LogD (pH = 7.4): 0.909833
• Log P: 0.9098345
• Molar Refractivity: 114.9335 cm^3
• Polarizability: 39.363224 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -2.55
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4