(1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 574292
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(nns1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-11-15(25-20-19-11)17(24)21-8-12-5-6-14(10-21)22(16(12)23)9-13-4-2-3-7-18-13/h2-4,7,12,14H,5-6,8-10H2,1H3/t12-,14+/m0/s1
• InChIKey: QBJCACLWIQBHOM-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4520549
• LogD (pH = 7.4): 0.46950042
• Log P: 0.46972778
• Molar Refractivity: 93.0816 cm^3
• Polarizability: 35.13407 Å^3
• Polar Surface Area: 79.29 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: -0.61
• LOG S: -1.29
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3