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

• ChemBase ID: 862117
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)CN2CCC3(C(C(=O)O)CC(=O)N3)CC2)c2c(CC1)cccc2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CC(=O)N1CCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c23-16-11-14(18(25)26)19(20-16)6-9-21(10-7-19)12-17(24)22-8-5-13-3-1-2-4-15(13)22/h1-4,14H,5-12H2,(H,20,23)(H,25,26)
• InChIKey: ZYUOLPYFHNJVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5775812
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1058729
• LogD (pH = 7.4): -3.4414644
• Log P: -3.1096306
• Molar Refractivity: 94.4719 cm^3
• Polarizability: 36.568455 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -2.25
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3