8-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 330241
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(c([nH]c3cc1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C21H25N3O4/c1-12-13(2)22-17-5-4-14(10-15(12)17)19(26)24-8-6-21(7-9-24)16(20(27)28)11-18(25)23(21)3/h4-5,10,16,22H,6-9,11H2,1-3H3,(H,27,28)
• InChIKey: DWFKMIYGPXSBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5782146
• LogD (pH = 7.4): -2.2526748
• Log P: 0.86610705
• Molar Refractivity: 104.8003 cm^3
• Polarizability: 40.578934 Å^3
• Polar Surface Area: 93.71 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: 0.85
• LOG S: -2.72
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2