2-[4-(1H-imidazol-4-ylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid

• ChemBase ID: 569787
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nc[nH]c2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1nc[nH]c1
• InChI: InChI=1S/C16H25N5O3/c1-19-6-7-20(9-13-8-17-12-18-13)11-16(19)3-2-14(22)21(5-4-16)10-15(23)24/h8,12H,2-7,9-11H2,1H3,(H,17,18)(H,23,24)
• InChIKey: UDTLPKKBVZUECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-4-ylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC Traditional name: [4-(1H-imidazol-4-ylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• Synonyms: [4-(1H-imidazol-4-ylmethyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Log P: -4.0123096
• Molar Refractivity: 88.7788 cm^3
• Polarizability: 34.447205 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6470284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4896336
• LogD (pH = 7.4): -4.0014997

供应商提供(Chembridge)

• Log P: -1.46
• LOG S: -1.71
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2