N-methyl-N-{3-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 703012
• Molecular Formular: C19H35N3O4S
• Molecular Mass: 401.5639
• Monoisotopic Mass: 401.23482762
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)CCN(S(=O)(=O)C)C)CCC1=O)C
• InChI: InChI=1S/C19H35N3O4S/c1-16(2)7-13-22-15-19(10-6-17(22)23)9-5-11-21(14-19)18(24)8-12-20(3)27(4,25)26/h16H,5-15H2,1-4H3
• InChIKey: IMFKVVAQGBPGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{3-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-methyl-N-{3-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08112353
• LogD (pH = 7.4): -0.08112292
• Log P: -0.081122905
• Molar Refractivity: 105.6902 cm^3
• Polarizability: 42.043034 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.77