2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase ID: 858802
• Molecular Formular: C17H29N5O4S
• Molecular Mass: 399.50826
• Monoisotopic Mass: 399.19402543
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CN2C[C@@H](O[C@@H](C2)C)C)CCC1)C
• Canonical SMILES: O=C(CN1C[C@H](C)O[C@@H](C1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H29N5O4S/c1-13-9-20(10-14(2)26-13)12-17(23)18-8-15-7-16-11-21(27(3,24)25)5-4-6-22(16)19-15/h7,13-14H,4-6,8-12H2,1-3H3,(H,18,23)/t13-,14+
• InChIKey: SXUYORPEWKNJKJ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• Synonyms: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.78
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -0.75

JChem

• Molar Refractivity: 112.8863 cm^3
• Polarizability: 40.281548 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.410811
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1307187
• LogD (pH = 7.4): -1.6080122
• Log P: -1.5948932