8-[6-(propan-2-yl)-1H-indole-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 567581
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H26N2O2/c1-14(2)15-4-5-16-13-18(21-17(16)12-15)19(23)22-9-7-20(8-10-22)6-3-11-24-20/h4-5,12-14,21H,3,6-11H2,1-2H3
• InChIKey: IFIQRRYFZOZIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[6-(propan-2-yl)-1H-indole-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(6-isopropyl-1H-indole-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• Synonyms: 8-[(6-isopropyl-1H-indol-2-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.48598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8257627
• LogD (pH = 7.4): 2.8257596
• Log P: 2.8257627
• Molar Refractivity: 95.9907 cm^3
• Polarizability: 37.792633 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.95
• LOG S: -3.25
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2