2-(1H-indol-2-ylmethyl)-2-azaspiro[4.4]nonane

• ChemBase ID: 395177
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC2(CC1)CCCC2
• Canonical SMILES: c1ccc2c(c1)[nH]c(c2)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C17H22N2/c1-2-6-16-14(5-1)11-15(18-16)12-19-10-9-17(13-19)7-3-4-8-17/h1-2,5-6,11,18H,3-4,7-10,12-13H2
• InChIKey: JAGMYFLLAQKSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-ylmethyl)-2-azaspiro[4.4]nonane
• IUPAC Traditional name: 2-(1H-indol-2-ylmethyl)-2-azaspiro[4.4]nonane
• Synonyms: 2-(2-azaspiro[4.4]non-2-ylmethyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16430175
• LogD (pH = 7.4): 1.5565253
• Log P: 3.5075884
• Molar Refractivity: 79.3752 cm^3
• Polarizability: 32.282883 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.63
• LOG S: -3.15
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2