2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 551998
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c(ccc(c1)C)OC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cc(C)ccc2OC)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-4-21-14-20(8-7-18(21)23)9-11-22(12-10-20)19(24)16-13-15(2)5-6-17(16)25-3/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: WXRGDVMGCVQOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-(2-methoxy-5-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8683394
• LogD (pH = 7.4): 1.8683397
• Log P: 1.8683397
• Molar Refractivity: 98.3449 cm^3
• Polarizability: 37.456337 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.33
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3