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

• ChemBase ID: 729760
• Molecular Formular: C16H19N5O2S2
• Molecular Mass: 377.48436
• Monoisotopic Mass: 377.09801687
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5O2S2/c1-2-13-14(25-19-18-13)16(23)20-5-10-3-4-12(7-20)21(15(10)22)6-11-8-24-9-17-11/h8-10,12H,2-7H2,1H3/t10-,12+/m0/s1
• InChIKey: FKFAPTCYSZLBTC-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0465851
• LogD (pH = 7.4): 1.0467271
• Log P: 1.0467288
• Molar Refractivity: 95.0738 cm^3
• Polarizability: 35.730072 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -2.96
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4