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

• ChemBase ID: 467845
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: N1(C(=O)c2ncoc2C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ncoc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H23N3O5/c1-11-14(19-10-26-11)16(23)21-9-18(8-13(21)17(24)25)4-6-20(7-5-18)15(22)12-2-3-12/h10,12-13H,2-9H2,1H3,(H,24,25)
• InChIKey: ZICDAFKKZOPPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.7806242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8338784
• LogD (pH = 7.4): -3.3841333
• Log P: -0.11295372
• Molar Refractivity: 90.8528 cm^3
• Polarizability: 34.562363 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: -1.57
• LOG S: -1.8