3-(1H-indole-2-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 357278
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-17-5-6-19(7-10-20-17)8-11-22(12-9-19)18(24)16-13-14-3-1-2-4-15(14)21-16/h1-4,13,21H,5-12H2,(H,20,23)
• InChIKey: WYLYCAVZZGAJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indole-2-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(1H-indole-2-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(1H-indol-2-ylcarbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2395296
• LogD (pH = 7.4): 1.2395253
• Log P: 1.2395298
• Molar Refractivity: 92.9142 cm^3
• Polarizability: 36.536438 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.64
• LOG S: -2.34
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1