N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 674626
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1CCC2(OCC2)CC1)Nc1cc2Nc3c(CCc2cc1)cccc3
• Canonical SMILES: O=C(N1CCC2(CC1)CCO2)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C22H25N3O2/c26-21(25-12-9-22(10-13-25)11-14-27-22)23-18-8-7-17-6-5-16-3-1-2-4-19(16)24-20(17)15-18/h1-4,7-8,15,24H,5-6,9-14H2,(H,23,26)
• InChIKey: YJEHEJOIVHTCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.610242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1011934
• LogD (pH = 7.4): 3.1011949
• Log P: 3.101195
• Molar Refractivity: 107.419 cm^3
• Polarizability: 40.15539 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.33
• LOG S: -4.69
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1