(1S,6R)-9-[3-(1H-pyrazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 691193
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C17H20N4O/c22-17(21-15-4-5-16(21)11-18-7-6-15)13-3-1-2-12(8-13)14-9-19-20-10-14/h1-3,8-10,15-16,18H,4-7,11H2,(H,19,20)/t15-,16+/m1/s1
• InChIKey: KVRAIKYCZWETJC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[3-(1H-pyrazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[3-(1H-pyrazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[3-(1H-pyrazol-4-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6551424
• LogD (pH = 7.4): -0.05756671
• Log P: 1.2720106
• Molar Refractivity: 86.2556 cm^3
• Polarizability: 33.884808 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.26
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2