8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 584044
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(C(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C18H22N2O5/c1-19-15(21)10-14(17(24)25)18(19)6-8-20(9-7-18)11-12-4-2-3-5-13(12)16(22)23/h2-5,14H,6-11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: KKVIBLRYDMVBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(2-carboxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2-carboxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1166112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8810909
• LogD (pH = 7.4): -5.5431075
• Log P: -2.6916883
• Molar Refractivity: 90.45 cm^3
• Polarizability: 34.76478 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.58
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 4