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

• ChemBase ID: 478345
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H30N4O/c1-16-4-2-7-19(10-16)22-21(11-24-25-22)23(28)27-14-18-8-9-20(15-27)26(13-18)12-17-5-3-6-17/h2,4,7,10-11,17-18,20H,3,5-6,8-9,12-15H2,1H3,(H,24,25)/t18-,20-/m1/s1
• InChIKey: QWDSBQSDIACHPD-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.818288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42476293
• LogD (pH = 7.4): 1.8248978
• Log P: 3.6143625
• Molar Refractivity: 112.8371 cm^3
• Polarizability: 44.14847 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4