4-methyl-3-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamido)methyl]benzoic acid

• ChemBase ID: 351929
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C12(C(=O)N(CCC2)C)CN(CC(=O)NCc2cc(C(=O)O)ccc2C)CC1
• Canonical SMILES: O=C(CN1CCC2(C1)CCCN(C2=O)C)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-14-4-5-15(18(25)26)10-16(14)11-21-17(24)12-23-9-7-20(13-23)6-3-8-22(2)19(20)27/h4-5,10H,3,6-9,11-13H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: FCIFOUDSLKJXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamido)methyl]benzoic acid
• IUPAC Traditional name: 4-methyl-3-[(2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamido)methyl]benzoic acid
• Synonyms: 4-methyl-3-({[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)acetyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.128695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7967329
• LogD (pH = 7.4): -1.8207262
• Log P: -1.787633
• Molar Refractivity: 102.3145 cm^3
• Polarizability: 39.029057 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -3.29
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5