3-(dimethylamino)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 338293
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3cc(N(C)C)ccc3)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C24H30N4O3/c1-27(2)20-5-3-4-19(16-20)22(29)26-17-21-6-9-24(31-21)10-14-28(15-11-24)23(30)18-7-12-25-13-8-18/h3-5,7-8,12-13,16,21H,6,9-11,14-15,17H2,1-2H3,(H,26,29)
• InChIKey: ITVLQHAFMHNSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 3-(dimethylamino)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 3-(dimethylamino)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3778007
• LogD (pH = 7.4): 1.3880348
• Log P: 1.3881663
• Molar Refractivity: 120.8419 cm^3
• Polarizability: 45.329792 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -6.42
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4