2-cyclopropyl-9-(3,4-dimethylbenzenesulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 421958
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(N1CCC2(CN(C(=O)CC2)C2CC2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)S(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N2O3S/c1-15-3-6-18(13-16(15)2)26(24,25)21-11-9-20(10-12-21)8-7-19(23)22(14-20)17-4-5-17/h3,6,13,17H,4-5,7-12,14H2,1-2H3
• InChIKey: MPGYTCBQWXXAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-(3,4-dimethylbenzenesulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-(3,4-dimethylbenzenesulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-[(3,4-dimethylphenyl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.403579
• LogD (pH = 7.4): 2.4035795
• Log P: 2.4035795
• Molar Refractivity: 102.465 cm^3
• Polarizability: 40.260918 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: 2.93
• LOG S: -4.45
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2