2-(5-chloro-2-methoxybenzenesulfonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 554516
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N1CC2(CC1)CNCCC2
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC2(C1)CCCNC2)Cl
• InChI: InChI=1S/C15H21ClN2O3S/c1-21-13-4-3-12(16)9-14(13)22(19,20)18-8-6-15(11-18)5-2-7-17-10-15/h3-4,9,17H,2,5-8,10-11H2,1H3
• InChIKey: VMRSRKAOODOFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxybenzenesulfonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(5-chloro-2-methoxybenzenesulfonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(5-chloro-2-methoxyphenyl)sulfonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5865719
• LogD (pH = 7.4): -0.9707626
• Log P: 1.6377364
• Molar Refractivity: 86.7642 cm^3
• Polarizability: 34.833 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2