3-(2-phenylpropyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 853090
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C)CCCn1cncn1
• InChI: InChI=1S/C22H29N5O3/c1-18(19-6-3-2-4-7-19)14-26-15-22(30-21(26)29)9-12-25(13-10-22)20(28)8-5-11-27-17-23-16-24-27/h2-4,6-7,16-18H,5,8-15H2,1H3
• InChIKey: GMSVDEDSAJFKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylpropyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(2-phenylpropyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-phenylpropyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3617502
• LogD (pH = 7.4): 1.3619925
• Log P: 1.3619956
• Molar Refractivity: 124.3958 cm^3
• Polarizability: 43.306816 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -3.87
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7