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

• ChemBase ID: 445502
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ncccn2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)Cc1ncccn1
• InChI: InChI=1S/C17H25N5O3/c1-20-9-10-21(11-14-18-6-2-7-19-14)13-17(20)4-3-15(23)22(8-5-17)12-16(24)25/h2,6-7H,3-5,8-13H2,1H3,(H,24,25)
• InChIKey: VYNMTZVTMXQUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5883803
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.6994824
• LogD (pH = 7.4): -3.7206643
• Log P: -3.6973035
• Molar Refractivity: 92.5212 cm^3
• Polarizability: 35.837036 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.4
• LOG S: -2.7
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4