(1S,5R)-6-(pyridazine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 344594
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: N1(C(=O)c2nnccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cccnn1
• InChI: InChI=1S/C18H21N5O/c24-18(17-5-3-9-20-21-17)23-11-14-6-7-16(23)13-22(10-14)12-15-4-1-2-8-19-15/h1-5,8-9,14,16H,6-7,10-13H2/t14-,16+/m0/s1
• InChIKey: YUJCJBRJSQWXPF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridazine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(pyridazine-3-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-pyridazinylcarbonyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polarizability: 34.881126 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.85643584
• LogD (pH = 7.4): 0.36707696
• Log P: 0.4651245
• Molar Refractivity: 92.0692 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: -0.91
• LOG S: -0.79