2-benzyl-9-{thieno[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 570115
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: c1(c2c(ncn1)scc2)N1CCC2(CN(C(=O)CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C22H24N4OS/c27-19-6-8-22(15-26(19)14-17-4-2-1-3-5-17)9-11-25(12-10-22)20-18-7-13-28-21(18)24-16-23-20/h1-5,7,13,16H,6,8-12,14-15H2
• InChIKey: LEAGWMQUEYZNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-{thieno[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-{thieno[2,3-d]pyrimidin-4-yl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-thieno[2,3-d]pyrimidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5930884
• LogD (pH = 7.4): 3.6045914
• Log P: 3.6047401
• Molar Refractivity: 112.5318 cm^3
• Polarizability: 42.94891 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.79
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3