1-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-5-phenylpentane-1,5-dione

• ChemBase ID: 792330
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C12(C(=O)NCCN1)CCN(C(=O)CCCC(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c23-16(15-5-2-1-3-6-15)7-4-8-17(24)22-13-9-19(10-14-22)18(25)20-11-12-21-19/h1-3,5-6,21H,4,7-14H2,(H,20,25)
• InChIKey: IIQBTUGQOPBQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-5-phenylpentane-1,5-dione
• IUPAC Traditional name: 1-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-5-phenylpentane-1,5-dione
• Synonyms: 9-(5-oxo-5-phenylpentanoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5607797
• LogD (pH = 7.4): -0.13897663
• Log P: 0.03583142
• Molar Refractivity: 94.6014 cm^3
• Polarizability: 36.815784 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.31
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5