7-[(6-methylquinolin-8-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 496395
• Molecular Formular: C17H17N3O4S
• Molecular Mass: 359.39958
• Monoisotopic Mass: 359.09397704
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C)cccn2)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)S(=O)(=O)c1cc(C)cc2c1nccc2
• InChI: InChI=1S/C17H17N3O4S/c1-11-7-12-3-2-5-18-15(12)13(8-11)25(23,24)20-6-4-17(10-20)9-14(21)19-16(17)22/h2-3,5,7-8H,4,6,9-10H2,1H3,(H,19,21,22)
• InChIKey: BOTHIOLAWSDEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-methylquinolin-8-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(6-methylquinolin-8-ylsulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(6-methylquinolin-8-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5674903
• LogD (pH = 7.4): 0.5666703
• Log P: 0.5675068
• Molar Refractivity: 90.1105 cm^3
• Polarizability: 36.72725 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -2.52
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1