(1R,5R)-6-(cyclobutylmethyl)-3-(3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 388777
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H26N4O/c1-12-7-16(19-18-12)17(22)21-10-14-5-6-15(11-21)20(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,18,19)/t14-,15-/m1/s1
• InChIKey: KHEXTYNMYSEYNM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(5-methyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.929941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0091248
• LogD (pH = 7.4): -0.5052739
• Log P: 0.8396104
• Molar Refractivity: 87.5007 cm^3
• Polarizability: 33.1795 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.23
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3