9-(4-methoxy-3-methylbenzoyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862349
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)C)CC2)C(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)23-14-21(8-7-19(23)24)9-11-22(12-10-21)20(25)17-5-6-18(26-4)16(3)13-17/h5-6,13,15H,7-12,14H2,1-4H3
• InChIKey: GCUVHNWJUGGFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methoxy-3-methylbenzoyl)-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-(4-methoxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-(4-methoxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2849143
• LogD (pH = 7.4): 2.2849147
• Log P: 2.2849147
• Molar Refractivity: 102.7637 cm^3
• Polarizability: 39.294468 Å^3
• Polar Surface Area: 49.85 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -3.95
• Polar Surface Area: 49.85 Å^2