2-methoxy-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 418803
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(Cc2cc3ncccc3cc2)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H29N3O3/c1-27-16-21(26)24-14-19-6-7-22(28-19)8-11-25(12-9-22)15-17-4-5-18-3-2-10-23-20(18)13-17/h2-5,10,13,19H,6-9,11-12,14-16H2,1H3,(H,24,26)
• InChIKey: PZUHPKCMXZYQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-methoxy-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: 2-methoxy-N-{[8-(7-quinolinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6047983
• LogD (pH = 7.4): 0.14973369
• Log P: 1.2705579
• Molar Refractivity: 107.9453 cm^3
• Polarizability: 43.543396 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.35
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5