5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 340299
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c21-9-16-6-5-15(10-23-16)19(26)25-12-14-4-7-17(25)13-24(11-14)20(27)18-3-1-2-8-22-18/h1-3,5-6,8,10,14,17H,4,7,11-13H2/t14-,17+/m0/s1
• InChIKey: NNGWTDLIENYYGU-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(1S*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9619487
• LogD (pH = 7.4): 0.96196455
• Log P: 0.9619647
• Molar Refractivity: 98.4068 cm^3
• Polarizability: 37.098534 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.8
• LOG S: -2.73
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 2