(1S,5R)-3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 383822
• Molecular Formular: C14H21N5O3S2
• Molecular Mass: 371.47824
• Monoisotopic Mass: 371.10858156
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3sc(nn3)N)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H21N5O3S2/c1-22-5-4-19-10-3-2-9(12(19)21)6-18(7-10)11(20)8-23-14-17-16-13(15)24-14/h9-10H,2-8H2,1H3,(H2,15,16)/t9-,10+/m0/s1
• InChIKey: NLBMBKVDKVURPP-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.56616557
• LogD (pH = 7.4): -0.5661638
• Log P: -0.5661637
• Molar Refractivity: 94.2311 cm^3
• Polarizability: 35.375805 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.43
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6