3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 640255
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)cc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c21-19-11-18(22-23-19)20(26)25-13-16-8-9-17(25)14-24(12-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,11,16-17H,4,7-10,12-14H2,(H3,21,22,23)/t16-,17+/m0/s1
• InChIKey: KGPFPILFHJSYNT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 3-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.651138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0858209
• LogD (pH = 7.4): 0.5239155
• Log P: 1.9714699
• Molar Refractivity: 104.039 cm^3
• Polarizability: 39.1163 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.85
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5