3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 643473
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-21(20-18-3-1-2-4-19(18)23-24-20)26-13-16-5-6-17(26)14-25(12-16)11-15-7-9-22-10-8-15/h1-4,7-10,16-17H,5-6,11-14H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: IIFKCVRKFJXZAS-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41949135
• LogD (pH = 7.4): 1.3222592
• Log P: 1.9041568
• Molar Refractivity: 104.9001 cm^3
• Polarizability: 40.98773 Å^3
• Polar Surface Area: 65.12 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: 0.54
• LOG S: -1.0
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3