2-(3-methoxypropyl)-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 345818
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCCOC)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2cnc[nH]c2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-26-9-3-8-21-11-18(6-4-15(21)23)5-2-7-22(12-18)17(25)14-10-19-13-20-16(14)24/h10,13H,2-9,11-12H2,1H3,(H,19,20,24)
• InChIKey: DFYORUOWEGILHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-(4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2767863
• LogD (pH = 7.4): -1.2834166
• Log P: -1.276695
• Molar Refractivity: 95.4661 cm^3
• Polarizability: 36.579266 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.72
• LOG S: -1.68
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5