4-{[2-(carbamoylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid

• ChemBase ID: 848216
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)O)cc1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)O)CCC1=O
• InChI: InChI=1S/C19H25N3O4/c20-16(23)12-22-13-19(6-5-17(22)24)7-9-21(10-8-19)11-14-1-3-15(4-2-14)18(25)26/h1-4H,5-13H2,(H2,20,23)(H,25,26)
• InChIKey: XXTNWXLPLBJDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(carbamoylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(carbamoylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl}benzoic acid
• Synonyms: 4-{[2-(2-amino-2-oxoethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.667849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.606137
• LogD (pH = 7.4): -2.608484
• Log P: -2.602755
• Molar Refractivity: 96.9258 cm^3
• Polarizability: 37.269016 Å^3
• Polar Surface Area: 103.94 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: 0.48
• LOG S: -2.23
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 5