(1S,5R)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 616818
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-2-19-20(27-23-22-19)21(26)25-14-17-10-11-18(25)15-24(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3/t17-,18+/m0/s1
• InChIKey: CRNADMMKJBEQCJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0112865
• LogD (pH = 7.4): 2.7844977
• Log P: 3.69923
• Molar Refractivity: 110.0704 cm^3
• Polarizability: 41.713127 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -4.75
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6