(1R,5R)-6-(pent-2-yn-1-yl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 579562
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CC#CCC
• Canonical SMILES: CCC#CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H23N3O/c1-2-3-6-11-20-12-15-8-9-16(20)14-21(13-15)18(22)17-7-4-5-10-19-17/h4-5,7,10,15-16H,2,8-9,11-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ZWGNWRWXKANXPI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(pent-2-yn-1-yl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(pent-2-yn-1-yl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-pentyn-1-yl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36953753
• LogD (pH = 7.4): 2.0088806
• Log P: 2.3657036
• Molar Refractivity: 87.9544 cm^3
• Polarizability: 33.337757 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.85
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4