2-methanesulfonyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 521272
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: N1(C(=O)CS(=O)(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C18H26N2O4S/c1-24-17-7-4-14(5-8-17)9-19-10-15-3-6-16(12-19)20(11-15)18(21)13-25(2,22)23/h4-5,7-8,15-16H,3,6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: ZFNQIVXZQVSLJQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-methanesulfonyl-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(methylsulfonyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.538933
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7611305
• LogD (pH = 7.4): 0.17829101
• Log P: 0.25799632
• Molar Refractivity: 96.9315 cm^3
• Polarizability: 38.57283 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.88
• LOG S: -3.67
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5