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

• ChemBase ID: 774489
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ncc[nH]2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C16H25N5O3/c1-19-8-9-20(10-13-17-5-6-18-13)12-16(19)3-2-14(22)21(7-4-16)11-15(23)24/h5-6H,2-4,7-12H2,1H3,(H,17,18)(H,23,24)
• InChIKey: WNROTIKSXPSQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7187068
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.51265
• LogD (pH = 7.4): -4.0130277
• Log P: -4.023618
• Molar Refractivity: 88.628 cm^3
• Polarizability: 34.447968 Å^3
• Polar Surface Area: 92.77 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: -0.72
• LOG S: -2.34
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 4