8-[2-(1,2-benzoxazol-3-yl)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 693886
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(noc2c1cccc2)CC(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C21H27N3O4/c1-27-12-4-9-24-15-21(14-20(24)26)7-10-23(11-8-21)19(25)13-17-16-5-2-3-6-18(16)28-22-17/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: WSJYHVMCIJBPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1,2-benzoxazol-3-yl)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(1,2-benzoxazol-3-yl)acetyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(1,2-benzisoxazol-3-ylacetyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4736357
• LogD (pH = 7.4): 0.47363612
• Log P: 0.47363615
• Molar Refractivity: 104.8489 cm^3
• Polarizability: 41.273167 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.91
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6