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

• ChemBase ID: 313729
• Molecular Formular: C21H27N3S
• Molecular Mass: 353.52418
• Monoisotopic Mass: 353.19256888
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3c(ncs3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ncsc1CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3S/c1-15-21(25-14-22-15)13-24-11-16-6-7-19(24)12-23(10-16)20-8-17-4-2-3-5-18(17)9-20/h2-5,14,16,19-20H,6-13H2,1H3/t16-,19+/m0/s1
• InChIKey: AHRALRDYLHRUKF-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24293321
• LogD (pH = 7.4): 1.1171995
• Log P: 3.3672407
• Molar Refractivity: 104.4036 cm^3
• Polarizability: 40.427555 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -3.37
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3