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

• ChemBase ID: 486369
• Molecular Formular: C18H32N4
• Molecular Mass: 304.47348
• Monoisotopic Mass: 304.26269704
• SMILES: c1([nH]nc(c1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCC)C(C)(C)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H32N4/c1-5-8-22-11-14-6-7-16(22)13-21(10-14)12-15-9-17(20-19-15)18(2,3)4/h9,14,16H,5-8,10-13H2,1-4H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: JXADCQHDYHNQQL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35900298
• LogD (pH = 7.4): 1.4630815
• Log P: 3.061892
• Molar Refractivity: 93.4534 cm^3
• Polarizability: 36.288467 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -2.92
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5