(1S,5R)-3-(oxan-4-yl)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 711600
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)17-9-18(21-20-17)19(24)23-11-14-3-4-16(23)12-22(10-14)15-5-7-25-8-6-15/h9,13-16H,3-8,10-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: PANFMIZQSUEZPV-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(oxan-4-yl)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.846465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0603201
• LogD (pH = 7.4): -0.6044695
• Log P: 0.7284757
• Molar Refractivity: 98.6346 cm^3
• Polarizability: 37.5617 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.63
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3