8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 724194
• Molecular Formular: C19H29N3O5
• Molecular Mass: 379.45066
• Monoisotopic Mass: 379.21072104
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1noc(c1COC)C
• InChI: InChI=1S/C19H29N3O5/c1-4-7-22-12-19(10-15(22)18(24)25)5-8-21(9-6-19)17(23)16-14(11-26-3)13(2)27-20-16/h15H,4-12H2,1-3H3,(H,24,25)
• InChIKey: SCUODOKJVONJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.155332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6727265
• LogD (pH = 7.4): -1.6729392
• Log P: -1.6727216
• Molar Refractivity: 100.7547 cm^3
• Polarizability: 38.06883 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.58
• LOG S: -4.85
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6