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

• ChemBase ID: 540055
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)27-16-21(13-24-27)23(28)26-15-20-10-11-22(26)17-25(14-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,13,16,18,20,22H,6,9-12,14-15,17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: YXRITMFENMGMDC-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1448252
• LogD (pH = 7.4): 1.7367135
• Log P: 3.34739
• Molar Refractivity: 124.8407 cm^3
• Polarizability: 43.42507 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -4.45
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6