2-(propan-2-yl)-9-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 454862
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1oc(cc1)Cn1nccc1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2ccc(o2)Cn2cccn2)CCC1=O)C
• InChI: InChI=1S/C21H28N4O3/c1-16(2)25-15-21(7-6-19(25)26)8-12-23(13-9-21)20(27)18-5-4-17(28-18)14-24-11-3-10-22-24/h3-5,10-11,16H,6-9,12-15H2,1-2H3
• InChIKey: NTABDKPLWVYTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-9-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0616271
• LogD (pH = 7.4): 1.061744
• Log P: 1.0617455
• Molar Refractivity: 117.0437 cm^3
• Polarizability: 40.081448 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: 1.05
• LOG S: -2.9
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 4