(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 496845
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)C1CCN(C(=O)c2cnccc2)CC1
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)7-11-26-15-19-5-6-22(26)17-27(16-19)21-8-12-25(13-9-21)23(28)20-4-3-10-24-14-20/h3-4,7,10,14,19,21-22H,5-6,8-9,11-13,15-17H2,1-2H3/t19-,22-/m1/s1
• InChIKey: HZDLEVGNSWFWHO-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6745876
• LogD (pH = 7.4): -0.6568396
• Log P: 1.8588238
• Molar Refractivity: 115.2137 cm^3
• Polarizability: 44.203487 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -3.68
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4