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

• ChemBase ID: 432539
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-13-14-6-4-5-7-16(14)22(2)18(13)19(26)24-10-8-21(9-11-24)15(20(27)28)12-17(25)23(21)3/h4-7,15H,8-12H2,1-3H3,(H,27,28)
• InChIKey: PIBOANVIPAYYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0618863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6399465
• LogD (pH = 7.4): -2.3122857
• Log P: 0.8102229
• Molar Refractivity: 104.4248 cm^3
• Polarizability: 40.585247 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.35
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 2