8-[2-(1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 788343
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1c[nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c23-16-10-14(18(25)26)19(21-16)5-7-22(8-6-19)17(24)9-12-11-20-15-4-2-1-3-13(12)15/h1-4,11,14,20H,5-10H2,(H,21,23)(H,25,26)
• InChIKey: LQPWKVDZUHNJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(1H-indol-3-ylacetyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: -0.12

JChem

• Molar Refractivity: 93.7641 cm^3
• Polarizability: 37.26838 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.217296
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3927177
• LogD (pH = 7.4): -3.112001
• Log P: -0.09038633