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

• ChemBase ID: 438916
• Molecular Formular: C18H30N4O4
• Molecular Mass: 366.4552
• Monoisotopic Mass: 366.22670546
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)CN1CCC2(CCC1=O)CN(CCN2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H30N4O4/c1-19-11-12-22(17(26)20-8-3-2-4-9-20)14-18(19)6-5-15(23)21(10-7-18)13-16(24)25/h2-14H2,1H3,(H,24,25)
• InChIKey: YAOGURNOKHMLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5936558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4967124
• LogD (pH = 7.4): -3.6391747
• Log P: -3.4988103
• Molar Refractivity: 96.6169 cm^3
• Polarizability: 37.3657 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: 1.08
• LOG S: -2.79
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 2