2-butyl-8-(2-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 793335
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCC)CCC1)c1c(OC)cccc1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccccc2OC)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-3-4-13-22-15-21(12-10-19(22)24)11-7-14-23(16-21)20(25)17-8-5-6-9-18(17)26-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3
• InChIKey: YCFHIIJBVROFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-(2-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(2-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-(2-methoxybenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4779165
• LogD (pH = 7.4): 2.4779167
• Log P: 2.4779167
• Molar Refractivity: 102.2747 cm^3
• Polarizability: 39.372593 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -4.06
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5