(1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 485783
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1nnnc1C)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCCn1nnnc1C
• InChI: InChI=1S/C16H23N7OS/c1-12-18-19-20-23(12)6-2-5-21-7-13-3-4-15(9-21)22(16(13)24)8-14-10-25-11-17-14/h10-11,13,15H,2-9H2,1H3/t13-,15+/m0/s1
• InChIKey: XGKYCKHUUFVIHT-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.98386
• LogD (pH = 7.4): -1.2153805
• Log P: -0.22321177
• Molar Refractivity: 107.7033 cm^3
• Polarizability: 36.059464 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.6
• LOG S: -2.63
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6