7-[(1-benzyl-1H-indol-6-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 523038
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cc3n(ccc3cc1)Cc1ccccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-21-13-23(22(28)24-21)9-11-25(16-23)14-18-6-7-19-8-10-26(20(19)12-18)15-17-4-2-1-3-5-17/h1-8,10,12H,9,11,13-16H2,(H,24,27,28)
• InChIKey: CJTSSFPHZKVNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-benzyl-1H-indol-6-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[(1-benzylindol-6-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(1-benzyl-1H-indol-6-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.321761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56208503
• LogD (pH = 7.4): 0.6947832
• Log P: 2.395756
• Molar Refractivity: 108.3352 cm^3
• Polarizability: 42.986694 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.6
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4