(1R,2S,6R,7S)-4-(1H-pyrazole-3-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 679743
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C14H19N3O/c18-14(13-5-6-15-16-13)17-7-11-9-1-2-10(4-3-9)12(11)8-17/h5-6,9-12H,1-4,7-8H2,(H,15,16)/t9-,10+,11-,12+
• InChIKey: SASZCIFRWINGSW-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(1H-pyrazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(1H-pyrazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(1H-pyrazol-3-ylcarbonyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3199835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.632731
• LogD (pH = 7.4): 1.6322215
• Log P: 1.6327394
• Molar Refractivity: 69.4242 cm^3
• Polarizability: 26.216984 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.74
• LOG S: -1.62
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1