4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile

• ChemBase ID: 826546
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1(C(=O)C2(C#N)CCOCC2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H24N4O2S/c19-12-18(3-5-24-6-4-18)17(23)22-8-14-1-2-16(22)10-21(7-14)9-15-11-25-13-20-15/h11,13-14,16H,1-10H2/t14-,16+/m0/s1
• InChIKey: AOYXPCADYKFSQD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• IUPAC Traditional name: 4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• Synonyms: 4-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.43231148
• LogD (pH = 7.4): 0.48350167
• Log P: 0.52566886
• Molar Refractivity: 95.3778 cm^3
• Polarizability: 36.856945 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.16
• LOG S: -3.27
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 3