(1S,5R)-6-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 475546
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11-15(12(2)18(3)17-11)25(22,23)19-9-13-5-6-14(10-19)20(16(13)21)7-8-24-4/h13-14H,5-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: JSKBYKTYLDRCON-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-(trimethylpyrazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5040186
• LogD (pH = 7.4): -0.5038872
• Log P: -0.5038855
• Molar Refractivity: 105.2421 cm^3
• Polarizability: 36.67868 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -2.41
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 4