8-(5-methyl-1,3-benzoxazol-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 340919
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-17-5-6-20-19(12-17)25-22(29-20)26-11-3-8-23(15-26)9-7-21(28)27(16-23)14-18-4-2-10-24-13-18/h2,4-6,10,12-13H,3,7-9,11,14-16H2,1H3
• InChIKey: HUGGIRDGNQVFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-methyl-1,3-benzoxazol-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(5-methyl-1,3-benzoxazol-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(5-methyl-1,3-benzoxazol-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1005485
• LogD (pH = 7.4): 3.1718223
• Log P: 3.1728323
• Molar Refractivity: 111.13 cm^3
• Polarizability: 43.580177 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.34
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3