(1R,5R)-3-methanesulfonyl-6-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 379034
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(n[nH]c3)CCC)C[C@H](C1)CC2)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-3-4-14-13(7-16-17-14)15(20)19-9-11-5-6-12(19)10-18(8-11)23(2,21)22/h7,11-12H,3-6,8-10H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: WJZPVAZFZLBIKY-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.443562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009113915
• LogD (pH = 7.4): -0.009005076
• Log P: -0.008964206
• Molar Refractivity: 88.1803 cm^3
• Polarizability: 34.088444 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.26
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3