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

• ChemBase ID: 765662
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4OS/c1-2-19-20(27-23-22-19)21(26)25-12-14-7-8-17(25)13-24(11-14)18-9-15-5-3-4-6-16(15)10-18/h3-6,14,17-18H,2,7-13H2,1H3/t14-,17+/m0/s1
• InChIKey: DMNJZSDRGCUEMG-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6687314
• LogD (pH = 7.4): 2.4420283
• Log P: 3.354317
• Molar Refractivity: 108.4492 cm^3
• Polarizability: 40.909115 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -4.53
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3