3-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 658642
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H25N3O2S/c1-2-21-6-5-16(20)19-8-13-3-4-15(19)10-18(7-13)9-14-11-22-12-17-14/h11-13,15H,2-10H2,1H3/t13-,15+/m0/s1
• InChIKey: AHENIIJZLGZVMZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-(3-ethoxypropanoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66090715
• LogD (pH = 7.4): 0.60769314
• Log P: 0.7187065
• Molar Refractivity: 87.331 cm^3
• Polarizability: 34.034134 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.13
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6