2,2-dimethylpropyl 3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 451131
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCC(C)(C)C)CC2)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)OCC(C)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-21(2,3)17-28-20(27)24-14-9-22(10-15-24)8-4-19(26)25(16-22)13-7-18-5-11-23-12-6-18/h5-6,11-12H,4,7-10,13-17H2,1-3H3
• InChIKey: MLFUUTQUJHODBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: 2,2-dimethylpropyl 3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: 2,2-dimethylpropyl 3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2223716
• LogD (pH = 7.4): 2.3369281
• Log P: 2.3386643
• Molar Refractivity: 108.398 cm^3
• Polarizability: 42.39115 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.85
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6