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

• ChemBase ID: 383440
• Molecular Formular: C14H21N5O2S2
• Molecular Mass: 355.47884
• Monoisotopic Mass: 355.11366694
• SMILES: C1(=O)N([C@H]2CN(C(=O)CSc3sc(nn3)N)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H21N5O2S2/c1-2-5-19-10-4-3-9(12(19)21)6-18(7-10)11(20)8-22-14-17-16-13(15)23-14/h9-10H,2-8H2,1H3,(H2,15,16)/t9-,10+/m0/s1
• InChIKey: YCPFHQQCJLBDCU-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36014017
• LogD (pH = 7.4): 0.36014205
• Log P: 0.3601421
• Molar Refractivity: 92.4602 cm^3
• Polarizability: 34.631107 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.9
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5