propan-2-yl 2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 679447
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OC(C)C)CC2)Cc1ccccc1
• Canonical SMILES: CC(OC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N2O3/c1-16(2)25-19(24)21-12-10-20(11-13-21)9-8-18(23)22(15-20)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
• InChIKey: ICMGSPRDPCEJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: isopropyl 2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: isopropyl 2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4187543
• LogD (pH = 7.4): 2.4187543
• Log P: 2.4187543
• Molar Refractivity: 96.825 cm^3
• Polarizability: 37.760914 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.89
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4