methyl 2-[(3-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)amino]acetate

• ChemBase ID: 830688
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)c1cc(NCC(=O)OC)ccc1
• Canonical SMILES: COC(=O)CNc1cccc(c1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H24N4O4/c1-26-15(23)12-20-14-4-2-3-13(11-14)16(24)22-9-5-18(6-10-22)17(25)19-7-8-21-18/h2-4,11,20-21H,5-10,12H2,1H3,(H,19,25)
• InChIKey: CBHPDVOFTFAVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(3-{5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}phenyl)amino]acetate
• Synonyms: methyl N-{3-[(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]phenyl}glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871039
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.728933
• LogD (pH = 7.4): -1.2475722
• Log P: -1.0370091
• Molar Refractivity: 97.008 cm^3
• Polarizability: 36.658047 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.48
• LOG S: -1.87
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5