6-{2,8-diazaspiro[4.5]decane-2-sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 578439
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1CC2(CC1)CCNCC2)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C17H23N3O3S/c21-16-4-1-13-11-14(2-3-15(13)19-16)24(22,23)20-10-7-17(12-20)5-8-18-9-6-17/h2-3,11,18H,1,4-10,12H2,(H,19,21)
• InChIKey: FXTTVQMEIVWYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2,8-diazaspiro[4.5]decane-2-sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-{2,8-diazaspiro[4.5]decane-2-sulfonyl}-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-(2,8-diazaspiro[4.5]dec-2-ylsulfonyl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.107034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.641169
• LogD (pH = 7.4): -1.953718
• Log P: 0.57882863
• Molar Refractivity: 93.7781 cm^3
• Polarizability: 36.41526 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.17
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 1