9-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 317865
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nc2c(o1)cccc2)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H26N4O2/c28-21-5-9-23(17-27(21)14-8-18-6-12-24-13-7-18)10-15-26(16-11-23)22-25-19-3-1-2-4-20(19)29-22/h1-4,6-7,12-13H,5,8-11,14-17H2
• InChIKey: KHJRWJUNEYUMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1,3-benzoxazol-2-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6758685
• LogD (pH = 7.4): 2.7904284
• Log P: 2.7921646
• Molar Refractivity: 110.9978 cm^3
• Polarizability: 43.66198 Å^3
• Polar Surface Area: 62.47 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: 3.0
• LOG S: -3.31
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4