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

• ChemBase ID: 366038
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(cc4c(c3)CCC4)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C19H28N2O3S/c1-24-19-9-16-5-3-4-15(16)8-17(19)12-20-10-14-6-7-18(20)13-21(11-14)25(2,22)23/h8-9,14,18H,3-7,10-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: KURRYIVDQVJJAN-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.061060414
• LogD (pH = 7.4): 1.5649314
• Log P: 1.9037957
• Molar Refractivity: 99.6888 cm^3
• Polarizability: 39.439617 Å^3
• Polar Surface Area: 49.85 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: 3.05
• LOG S: -3.45
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3