9-(quinolin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 400286
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: c1(CN2CCC3(CCC2)CCNCC3)c2c(ncc1)cccc2
• Canonical SMILES: N1CCC2(CC1)CCCN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C20H27N3/c1-2-5-19-18(4-1)17(6-11-22-19)16-23-14-3-7-20(10-15-23)8-12-21-13-9-20/h1-2,4-6,11,21H,3,7-10,12-16H2
• InChIKey: DRTIMFXDMRWMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(quinolin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-(quinolin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-(quinolin-4-ylmethyl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3888597
• LogD (pH = 7.4): -1.1840373
• Log P: 2.814354
• Molar Refractivity: 95.5189 cm^3
• Polarizability: 38.90762 Å^3
• Polar Surface Area: 28.16 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: 2.81
• LOG S: -2.85
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2