(1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 613557
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3n[nH]c(c3)C(C)(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C)N(C)C
• InChI: InChI=1S/C18H31N5O/c1-18(2,3)16-8-14(19-20-16)11-22-9-13-6-7-15(22)12-23(10-13)17(24)21(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,19,20)/t13-,15-/m1/s1
• InChIKey: HPLAIFBOOISHTG-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29099384
• LogD (pH = 7.4): 1.4428728
• Log P: 1.5232625
• Molar Refractivity: 96.9221 cm^3
• Polarizability: 37.091038 Å^3
• Polar Surface Area: 55.47 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: 2.16
• LOG S: -3.48
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3