9-(3-methoxybenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 470993
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(N1CCC2(C(=O)NCCN2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C15H21N3O4S/c1-22-12-3-2-4-13(11-12)23(20,21)18-9-5-15(6-10-18)14(19)16-7-8-17-15/h2-4,11,17H,5-10H2,1H3,(H,16,19)
• InChIKey: IVWWZDGUIOSWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-methoxybenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(3-methoxybenzenesulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(3-methoxyphenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2252388
• LogD (pH = 7.4): -0.7456301
• Log P: -0.5359454
• Molar Refractivity: 85.5032 cm^3
• Polarizability: 34.188683 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2