3-{2-[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 378326
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C2(CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCCC31CCN(CC3)c1ccccn1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-26(18-6-1-2-7-19(18)28-21)17-16-25-13-5-9-22(25)10-14-24(15-11-22)20-8-3-4-12-23-20/h1-4,6-8,12H,5,9-11,13-17H2
• InChIKey: IZHFYLIPPLPLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[8-(2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0493214
• LogD (pH = 7.4): 1.2472068
• Log P: 2.838615
• Molar Refractivity: 108.936 cm^3
• Polarizability: 41.62531 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.17
• LOG S: -3.66
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4