N-(4-methoxyphenyl)-3-oxo-3-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}propanamide

• ChemBase ID: 608692
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H24N4O4/c1-26-14-4-2-13(3-5-14)21-15(23)12-16(24)22-10-6-18(7-11-22)17(25)19-8-9-20-18/h2-5,20H,6-12H2,1H3,(H,19,25)(H,21,23)
• InChIKey: RYUOTHZCSUZHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-3-oxo-3-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}propanamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-3-oxo-3-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}propanamide
• Synonyms: N-(4-methoxyphenyl)-3-oxo-3-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.107635
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5108962
• LogD (pH = 7.4): -1.0295498
• Log P: -0.81898
• Molar Refractivity: 96.3746 cm^3
• Polarizability: 36.837276 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.56
• LOG S: -2.66
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4