(1R,5R)-3-methanesulfonyl-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 351450
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCn1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O2S/c1-13-8-16-18(9-13)7-3-6-17-10-14-4-5-15(17)12-19(11-14)22(2,20)21/h8-9,14-15H,3-7,10-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DRPUFVBDTFYMHL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.654474
• LogD (pH = 7.4): -0.8887927
• Log P: 0.13227041
• Molar Refractivity: 98.6308 cm^3
• Polarizability: 34.47916 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -1.82
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4