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

• ChemBase ID: 641277
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc([nH]n1)N
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C14H23N5O/c1-2-5-18-7-10-3-4-11(18)9-19(8-10)14(20)12-6-13(15)17-16-12/h6,10-11H,2-5,7-9H2,1H3,(H3,15,16,17)/t10-,11-/m1/s1
• InChIKey: AGMJKSKEKWMGCE-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.664459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5302
• LogD (pH = 7.4): -0.8352435
• Log P: 0.4114431
• Molar Refractivity: 79.343 cm^3
• Polarizability: 29.613022 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.2
• LOG S: -2.36
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 3