1-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propane-1,2-dione

• ChemBase ID: 480480
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)C(=O)C)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)C(=O)C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-15(24)19(25)22-11-9-21(10-12-22)13-18(16-5-3-2-4-6-16)20(26)23(14-21)17-7-8-17/h2-6,17-18H,7-14H2,1H3
• InChIKey: MRCQVNQUFYGOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propane-1,2-dione
• IUPAC Traditional name: 1-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}propane-1,2-dione
• Synonyms: 2-cyclopropyl-4-phenyl-9-pyruvoyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.757788
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7331814
• LogD (pH = 7.4): 1.7331816
• Log P: 1.7331816
• Molar Refractivity: 98.6481 cm^3
• Polarizability: 38.258442 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.8
• LOG S: -2.47
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3