2-cyclopropyl-8-(3,4-dimethylbenzenesulfonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 314625
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)C2CC2)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N2O3S/c1-15-4-7-18(12-16(15)2)26(24,25)21-11-3-9-20(13-21)10-8-19(23)22(14-20)17-5-6-17/h4,7,12,17H,3,5-6,8-11,13-14H2,1-2H3
• InChIKey: SSDFZSQYRSEUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-(3,4-dimethylbenzenesulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-(3,4-dimethylbenzenesulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-[(3,4-dimethylphenyl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5594866
• LogD (pH = 7.4): 2.5594869
• Log P: 2.5594869
• Molar Refractivity: 102.311 cm^3
• Polarizability: 40.260914 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -4.58
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2