2-[(7-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 485853
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(c2c([nH]c1)c(ccc2)C)CN1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1cccc2c1[nH]cc2CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C18H25N3/c1-14-3-2-4-16-15(11-20-17(14)16)12-21-10-7-18(13-21)5-8-19-9-6-18/h2-4,11,19-20H,5-10,12-13H2,1H3
• InChIKey: GGVJASVFCOTOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(7-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(7-methyl-1H-indol-3-yl)methyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.43
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 2
• Log P: 2.54

JChem

• Molar Refractivity: 88.3693 cm^3
• Polarizability: 35.561226 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.32634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.162192
• LogD (pH = 7.4): -2.8472083
• Log P: 2.5356529