N,N-dimethyl-3-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}sulfonyl)benzamide

• ChemBase ID: 372617
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(N1CCC2(CNC(=O)CC2)CC1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C1CCC2(CN1)CCN(CC2)S(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-20(2)17(23)14-4-3-5-15(12-14)26(24,25)21-10-8-18(9-11-21)7-6-16(22)19-13-18/h3-5,12H,6-11,13H2,1-2H3,(H,19,22)
• InChIKey: LYWGWUYGUSYTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}sulfonyl)benzamide
• IUPAC Traditional name: N,N-dimethyl-3-{3-oxo-2,9-diazaspiro[5.5]undecan-9-ylsulfonyl}benzamide
• Synonyms: N,N-dimethyl-3-[(3-oxo-2,9-diazaspiro[5.5]undec-9-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014511746
• LogD (pH = 7.4): -0.014511803
• Log P: -0.014511581
• Molar Refractivity: 99.1465 cm^3
• Polarizability: 38.501736 Å^3
• Polar Surface Area: 86.79 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: -0.8
• LOG S: -2.59
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2