1-butyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione

• ChemBase ID: 671901
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC2(OCC2)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC2(CC1)CCO2)c1ccccc1
• InChI: InChI=1S/C23H31N3O4/c1-2-3-12-24-15-16-26(22(29)21(24)28)19(18-7-5-4-6-8-18)20(27)25-13-9-23(10-14-25)11-17-30-23/h4-8,19H,2-3,9-17H2,1H3
• InChIKey: PTIMQPJKRMABRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione
• IUPAC Traditional name: 1-butyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione
• Synonyms: 1-butyl-4-[2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99765337
• LogD (pH = 7.4): 0.99765337
• Log P: 0.99765337
• Molar Refractivity: 112.894 cm^3
• Polarizability: 43.786015 Å^3
• Polar Surface Area: 70.16 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: 1.11
• LOG S: -4.69
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6