2-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 574091
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: N1(Cc2c(C(=O)O)cc(cc2OC)OC)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H26N2O6/c1-26-12-7-13(17(22)23)14(16(8-12)27-2)10-21-11-19(3-5-20-6-4-19)9-15(21)18(24)25/h7-8,15,20H,3-6,9-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: IOFHEJUDEWPZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(2-carboxy-4,6-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.2472935
• LogD (pH = 7.4): -4.2490525
• Log P: -4.2465754
• Molar Refractivity: 98.2541 cm^3
• Polarizability: 38.27909 Å^3
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 0.9566557
• H Acceptors: 8
• H Donor: 3

供应商提供(Chembridge)

• Log P: 1.12
• LOG S: -4.99
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 3