3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4-phenylpyrrolidin-2-one

• ChemBase ID: 517341
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)C(=O)NCC1c1ccccc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)C1C(=O)NCC1c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-23-10-8-21(9-11-23)15-25(13-12-24(21)2)20(27)18-17(14-22-19(18)26)16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3,(H,22,26)
• InChIKey: LLNFKKKMXMIRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-4-phenylpyrrolidin-2-one
• Synonyms: 3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-4-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8123481
• LogD (pH = 7.4): -1.5230688
• Log P: 0.09195031
• Molar Refractivity: 106.1226 cm^3
• Polarizability: 41.23415 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.39
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2