5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 622921
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O2/c1-13-19(14(2)27-23-13)12-24-9-15-3-6-18(11-24)25(10-15)20(26)16-4-5-17(7-21)22-8-16/h4-5,8,15,18H,3,6,9-12H2,1-2H3/t15-,18+/m0/s1
• InChIKey: DAZWTPXSTXZAQX-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9760159
• LogD (pH = 7.4): 0.70606464
• Log P: 1.132668
• Molar Refractivity: 101.7898 cm^3
• Polarizability: 38.02748 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.25
• LOG S: -3.65
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 3