N-{[8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 493614
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H26N4O5/c1-12(23)19-11-13-4-5-18(27-13)6-8-22(9-7-18)16(25)14-10-15(24)21(3)17(26)20(14)2/h10,13H,4-9,11H2,1-3H3,(H,19,23)
• InChIKey: NPRKBUHZLJZEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[8-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: N-({8-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7675211
• LogD (pH = 7.4): -1.7675207
• Log P: -1.7675207
• Molar Refractivity: 97.6535 cm^3
• Polarizability: 37.116245 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.25
• LOG S: -2.2
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 3