2-(2-{2,8-diazaspiro[4.5]decane-2-sulfonyl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 720484
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)N1CC2(CC1)CCNCC2
• Canonical SMILES: O=C1N(CCS(=O)(=O)N2CCC3(C2)CCNCC3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c22-16-14-3-1-2-4-15(14)17(23)21(16)11-12-26(24,25)20-10-7-18(13-20)5-8-19-9-6-18/h1-4,19H,5-13H2
• InChIKey: HKDOYXZRKLCUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,8-diazaspiro[4.5]decane-2-sulfonyl}ethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-{2,8-diazaspiro[4.5]decane-2-sulfonyl}ethyl)isoindole-1,3-dione
• Synonyms: 2-[2-(2,8-diazaspiro[4.5]dec-2-ylsulfonyl)ethyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4013054
• LogD (pH = 7.4): -2.7138634
• Log P: -0.1813071
• Molar Refractivity: 97.8675 cm^3
• Polarizability: 37.989147 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.56
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3