2-(3-methoxypropyl)-9-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 756874
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2cnc[nH]c2=O)CCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-26-10-2-7-22-12-18(4-3-15(22)23)5-8-21(9-6-18)17(25)14-11-19-13-20-16(14)24/h11,13H,2-10,12H2,1H3,(H,19,20,24)
• InChIKey: DGFIOGQWQZARBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-(4-oxo-3H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1535015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4326946
• LogD (pH = 7.4): -1.439324
• Log P: -1.4326025
• Molar Refractivity: 95.6201 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: -1.85
• LOG S: -1.57
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 5