2-{9-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase ID: 345169
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1C)OC)C)CC2)CC(=O)O
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-15-11-18(27-3)16(2)10-17(15)12-22-8-6-21(7-9-22)5-4-19(24)23(14-21)13-20(25)26/h10-11H,4-9,12-14H2,1-3H3,(H,25,26)
• InChIKey: AMPIBZQRDHUOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC Traditional name: {9-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• Synonyms: [9-(4-methoxy-2,5-dimethylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.789246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.590458
• LogD (pH = 7.4): -0.5904315
• Log P: -0.58591694
• Molar Refractivity: 104.393 cm^3
• Polarizability: 40.271065 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -4.0
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5