2-methylpropyl 3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 340140
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCC(C)C)CC2)CCc1ccccc1
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)C
• InChI: InChI=1S/C22H32N2O3/c1-18(2)16-27-21(26)23-14-11-22(12-15-23)10-8-20(25)24(17-22)13-9-19-6-4-3-5-7-19/h3-7,18H,8-17H2,1-2H3
• InChIKey: ATCTWYHMMCLBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: 2-methylpropyl 3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: isobutyl 3-oxo-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1783357
• LogD (pH = 7.4): 3.1783357
• Log P: 3.1783357
• Molar Refractivity: 106.1568 cm^3
• Polarizability: 41.443863 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -5.02
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6