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

• ChemBase ID: 711049
• Molecular Formular: C22H29N3S
• Molecular Mass: 367.55076
• Monoisotopic Mass: 367.20821894
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3nc(sc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3S/c1-2-22-23-19(15-26-22)13-24-11-16-7-8-20(24)14-25(12-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,15-16,20-21H,2,7-14H2,1H3/t16-,20-/m1/s1
• InChIKey: LJTOOIJYMRMBIA-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54456687
• LogD (pH = 7.4): 1.577861
• Log P: 4.0085034
• Molar Refractivity: 108.5734 cm^3
• Polarizability: 42.272503 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -4.09
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4