2-{9-[(3,5-dimethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 613082
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(cc(c1)C)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)Nc2cc(C)cc(c2)C)CCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-14-9-15(2)11-16(10-14)21-19(27)22-7-5-20(6-8-22)4-3-17(24)23(13-20)12-18(25)26/h9-11H,3-8,12-13H2,1-2H3,(H,21,27)(H,25,26)
• InChIKey: XBHCGFFRJHTJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(3,5-dimethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {9-[(3,5-dimethylphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: (9-{[(3,5-dimethylphenyl)amino]carbonyl}-3-oxo-2,9-diazaspiro[5.5]undec-2-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8126638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.024162326
• LogD (pH = 7.4): -1.5423914
• Log P: 1.7141322
• Molar Refractivity: 102.7202 cm^3
• Polarizability: 38.595066 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.34
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3