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

• ChemBase ID: 658805
• Molecular Formular: C17H28N4O4
• Molecular Mass: 352.42862
• Monoisotopic Mass: 352.2110554
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H28N4O4/c1-18-10-11-21(16(25)19-7-2-3-8-19)13-17(18)5-4-14(22)20(9-6-17)12-15(23)24/h2-13H2,1H3,(H,23,24)
• InChIKey: ZAEGNPJAPNLNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-10-oxo-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• IUPAC Traditional name: [1-methyl-10-oxo-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-9-yl]acetic acid
• Synonyms: [1-methyl-10-oxo-4-(pyrrolidin-1-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodec-9-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.593648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.941281
• LogD (pH = 7.4): -4.083743
• Log P: -3.943379
• Molar Refractivity: 92.0159 cm^3
• Polarizability: 35.53636 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 2