3-(dimethylamino)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide

• ChemBase ID: 825352
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(NC1CC2(OC1)CCNCC2)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C17H25N3O2/c1-20(2)15-5-3-4-13(10-15)16(21)19-14-11-17(22-12-14)6-8-18-9-7-17/h3-5,10,14,18H,6-9,11-12H2,1-2H3,(H,19,21)
• InChIKey: WZJDVXPXYLBSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• IUPAC Traditional name: 3-(dimethylamino)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• Synonyms: 3-(dimethylamino)-N-1-oxa-8-azaspiro[4.5]dec-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6023653
• LogD (pH = 7.4): -1.8963814
• Log P: 0.6243593
• Molar Refractivity: 88.1178 cm^3
• Polarizability: 33.475945 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.32
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3