2-(2-methoxyethyl)-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 705049
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCOC)CC1)c1cc(ccc1)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)c2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-4-3-5-17(14-16)19(24)21-10-8-20(9-11-21)7-6-18(23)22(15-20)12-13-25-2/h3-5,14H,6-13,15H2,1-2H3
• InChIKey: RJFKFKMKTPTQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-methoxyethyl)-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-methoxyethyl)-9-(3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6222271
• LogD (pH = 7.4): 1.6222274
• Log P: 1.6222274
• Molar Refractivity: 98.1766 cm^3
• Polarizability: 37.47103 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: 1.11
• LOG S: -2.66
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4