(1S,6R)-3-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 631467
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: n1ccc([nH]1)c1ccc(s1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H20N4S/c1-2-12-9-19(8-6-11(1)17-12)10-13-3-4-15(20-13)14-5-7-16-18-14/h3-5,7,11-12,17H,1-2,6,8-10H2,(H,16,18)/t11-,12+/m1/s1
• InChIKey: HFJZYQKVUZXYMA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.044607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.530521
• LogD (pH = 7.4): -1.3728063
• Log P: 0.6159664
• Molar Refractivity: 82.478 cm^3
• Polarizability: 33.0768 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -2.26
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3