4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 328096
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CC2(CC1)CCNCC2
• Canonical SMILES: O=c1cc(CN2CCC3(C2)CCNCC3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C21H27N3O/c25-19-13-17(14-23-12-8-21(15-23)6-9-22-10-7-21)18-5-1-3-16-4-2-11-24(19)20(16)18/h1,3,5,13,22H,2,4,6-12,14-15H2
• InChIKey: ZISMFLLCJHVLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-{2,8-diazaspiro[4.5]decan-2-ylmethyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-(2,8-diazaspiro[4.5]dec-2-ylmethyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.878396
• LogD (pH = 7.4): -2.9827359
• Log P: 1.6818625
• Molar Refractivity: 101.7301 cm^3
• Polarizability: 39.12578 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.13
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2