7-(5-methoxy-1H-indole-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 688245
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1[nH]c3c(c1)cc(cc3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C17H17N3O4/c1-24-11-2-3-12-10(6-11)7-13(18-12)15(22)20-5-4-17(9-20)8-14(21)19-16(17)23/h2-3,6-7,18H,4-5,8-9H2,1H3,(H,19,21,23)
• InChIKey: BJYCTGVCCLTPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methoxy-1H-indole-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(5-methoxy-1H-indole-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(5-methoxy-1H-indol-2-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0021215258
• LogD (pH = 7.4): 0.0012942003
• Log P: 0.002132141
• Molar Refractivity: 85.4957 cm^3
• Polarizability: 33.6257 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -2.09
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 2