1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-4-phenylbutane-1,2-dione

• ChemBase ID: 692787
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(=O)CCc1ccccc1)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c26-20(9-8-18-4-2-1-3-5-18)22(28)24-14-12-23(13-15-24)11-10-21(27)25(17-23)16-19-6-7-19/h1-5,19H,6-17H2
• InChIKey: MRRZJGZVLNDXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-4-phenylbutane-1,2-dione
• Synonyms: 2-(cyclopropylmethyl)-9-(2-oxo-4-phenylbutanoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.452337
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6503122
• LogD (pH = 7.4): 2.6503127
• Log P: 2.6503127
• Molar Refractivity: 108.0323 cm^3
• Polarizability: 41.939316 Å^3
• Polar Surface Area: 57.69 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: 1.9
• LOG S: -3.61
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 6