N-({8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase ID: 322263
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3cc(c(cc3)C)C)CC2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H30N2O3/c1-17-5-6-19(14-18(17)2)16-25-11-9-23(10-12-25)8-7-20(28-23)15-24-22(26)21-4-3-13-27-21/h3-6,13-14,20H,7-12,15-16H2,1-2H3,(H,24,26)
• InChIKey: KILIHHWDFBQYIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• Synonyms: N-{[8-(3,4-dimethylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29885775
• LogD (pH = 7.4): 2.0371394
• Log P: 3.2282887
• Molar Refractivity: 110.7144 cm^3
• Polarizability: 42.328407 Å^3
• Polar Surface Area: 54.71 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: 3.43
• LOG S: -5.48
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5