N-(4-ethylphenyl)-3-({1-oxaspiro[4.4]nonan-3-yl}amino)propanamide

• ChemBase ID: 511441
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(Nc1ccc(cc1)CC)CCNC1CC2(OC1)CCCC2
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CCNC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H28N2O2/c1-2-15-5-7-16(8-6-15)21-18(22)9-12-20-17-13-19(23-14-17)10-3-4-11-19/h5-8,17,20H,2-4,9-14H2,1H3,(H,21,22)
• InChIKey: LPYLSSKMZCACMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethylphenyl)-3-({1-oxaspiro[4.4]nonan-3-yl}amino)propanamide
• IUPAC Traditional name: N-(4-ethylphenyl)-3-{1-oxaspiro[4.4]nonan-3-ylamino}propanamide
• Synonyms: N-(4-ethylphenyl)-3-(1-oxaspiro[4.4]non-3-ylamino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0010120745
• LogD (pH = 7.4): 1.3626778
• Log P: 3.0941064
• Molar Refractivity: 93.3098 cm^3
• Polarizability: 36.149555 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.35
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6