7-(1H-indol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 505562
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc3c(c1)cc[nH]3)COCC2
• InChI: InChI=1S/C17H20N2O2/c20-16-3-5-17(6-8-21-12-17)11-19(16)10-13-1-2-15-14(9-13)4-7-18-15/h1-2,4,7,9,18H,3,5-6,8,10-12H2
• InChIKey: ORCCJSKZBYEYJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-indol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-(1H-indol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(1H-indol-5-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5436666
• LogD (pH = 7.4): 1.5436667
• Log P: 1.5436667
• Molar Refractivity: 81.1187 cm^3
• Polarizability: 32.549454 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: 1.39
• LOG S: -3.11
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2