9-(1H-indol-5-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 560495
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(Cc2cc3c([nH]cc3)cc2)CCC2(CC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)CCN(CC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H24N2O/c1-2-17-16(3-8-19-17)13-15(1)14-20-9-4-18(5-10-20)6-11-21-12-7-18/h1-3,8,13,19H,4-7,9-12,14H2
• InChIKey: QHDJLIYMTKTPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-indol-5-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(1H-indol-5-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(1H-indol-5-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34918836
• LogD (pH = 7.4): 1.3743603
• Log P: 2.6283207
• Molar Refractivity: 86.4022 cm^3
• Polarizability: 34.76398 Å^3
• Polar Surface Area: 28.26 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: 2.26
• LOG S: -2.2
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 2