2-(2,1-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 353215
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1onc2c1cccc2)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H19N3O2/c20-15(14-12-4-1-2-5-13(12)18-21-14)19-9-7-16(11-19)6-3-8-17-10-16/h1-2,4-5,17H,3,6-11H2
• InChIKey: RFRHJCQHLUZLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,1-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(2,1-benzoxazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(2,1-benzisoxazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1285179
• LogD (pH = 7.4): -1.5137182
• Log P: 1.0958462
• Molar Refractivity: 79.8144 cm^3
• Polarizability: 31.47704 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -2.82
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1