8-{4-[(carboxymethyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 625102
• Molecular Formular: C16H21N5O5
• Molecular Mass: 363.36844
• Monoisotopic Mass: 363.1542688
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(NCC(=O)O)ccn1)CC2
• Canonical SMILES: OC(=O)CNc1ccnc(n1)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C16H21N5O5/c1-20-12(22)8-10(14(25)26)16(20)3-6-21(7-4-16)15-17-5-2-11(19-15)18-9-13(23)24/h2,5,10H,3-4,6-9H2,1H3,(H,23,24)(H,25,26)(H,17,18,19)
• InChIKey: HRNQIVYIQQNBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[(carboxymethyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{4-[(carboxymethyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{4-[(carboxymethyl)amino]pyrimidin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3251426
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -4.099223
• LogD (pH = 7.4): -6.221077
• Log P: -2.7700691
• Molar Refractivity: 92.2819 cm^3
• Polarizability: 33.90963 Å^3
• Polar Surface Area: 135.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.54
• LOG S: -2.31
• Polar Surface Area: 135.96 Å^2
• Rotatable Bonds: 5