3-(2-propoxybenzoyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 549719
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(c1c(OCCC)cccc1)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C20H28N2O3/c1-2-15-25-17-6-4-3-5-16(17)19(24)22-13-10-20(11-14-22)8-7-18(23)21-12-9-20/h3-6H,2,7-15H2,1H3,(H,21,23)
• InChIKey: DHZIFSGVMRUMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propoxybenzoyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(2-propoxybenzoyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(2-propoxybenzoyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9424256
• LogD (pH = 7.4): 1.9424257
• Log P: 1.9424258
• Molar Refractivity: 97.686 cm^3
• Polarizability: 37.5329 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.69
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4