3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline

• ChemBase ID: 632200
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CC2(CNCC2)CCC1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N1CCCC2(C1)CCNC2
• InChI: InChI=1S/C22H28N4O/c1-17-19(6-2-7-20(17)25-14-18-5-3-10-23-13-18)21(27)26-12-4-8-22(16-26)9-11-24-15-22/h2-3,5-7,10,13,24-25H,4,8-9,11-12,14-16H2,1H3
• InChIKey: GWYMFLQSBWPXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• IUPAC Traditional name: 3-{2,7-diazaspiro[4.5]decane-7-carbonyl}-2-methyl-N-(pyridin-3-ylmethyl)aniline
• Synonyms: 3-(2,7-diazaspiro[4.5]dec-7-ylcarbonyl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3850846
• LogD (pH = 7.4): -1.1651475
• Log P: 1.9289728
• Molar Refractivity: 110.1074 cm^3
• Polarizability: 41.404133 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -1.43
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4