4-(3-{2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 500800
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2CC3(CC2)CNCCC3)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C18H27N3O3S/c1-19-25(23,24)16-6-3-15(4-7-16)5-8-17(22)21-12-10-18(14-21)9-2-11-20-13-18/h3-4,6-7,19-20H,2,5,8-14H2,1H3
• InChIKey: IIYNZZNADMHLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-{2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-N-methylbenzenesulfonamide
• Synonyms: 4-[3-(2,7-diazaspiro[4.5]dec-2-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.454984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5327172
• LogD (pH = 7.4): -1.8964971
• Log P: 0.16347735
• Molar Refractivity: 98.1237 cm^3
• Polarizability: 38.986095 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.92
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4