2-[3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1H-indol-1-yl]acetic acid

• ChemBase ID: 325112
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: n1(cc(c2c1cccc2)CN1CC2(C(=O)N(CCC2)C)CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-21-9-4-7-20(19(21)26)8-10-22(14-20)11-15-12-23(13-18(24)25)17-6-3-2-5-16(15)17/h2-3,5-6,12H,4,7-11,13-14H2,1H3,(H,24,25)
• InChIKey: AEHXFVDBSZLIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [3-({7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}methyl)indol-1-yl]acetic acid
• Synonyms: {3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)methyl]-1H-indol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9902124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0746926
• LogD (pH = 7.4): -1.0644866
• Log P: -1.0643288
• Molar Refractivity: 99.2814 cm^3
• Polarizability: 39.409637 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.14
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4