6-(2,2-dimethylpropyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 478017
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC(C)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H33N3O/c1-22(2,3)16-26-12-9-23(10-13-26)14-19(23)21(27)24-11-8-17-15-25-20-7-5-4-6-18(17)20/h4-7,15,19,25H,8-14,16H2,1-3H3,(H,24,27)
• InChIKey: PEPUUOYWGGUIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-dimethylpropyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(2,2-dimethylpropyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2,2-dimethylpropyl)-N-[2-(1H-indol-3-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.874893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13536775
• LogD (pH = 7.4): 1.363647
• Log P: 3.5375543
• Molar Refractivity: 110.9068 cm^3
• Polarizability: 44.48453 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.25
• LOG S: -4.23
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6