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

• ChemBase ID: 616286
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-23-10-4-7-21(23)22(26)25-14-16-8-9-19(25)15-24(13-16)20-11-17-5-2-3-6-18(17)12-20/h2-7,10,16,19-20H,8-9,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: BJJAOZIAXUZYQF-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.25670013
• LogD (pH = 7.4): 1.243743
• Log P: 3.024795
• Molar Refractivity: 104.6817 cm^3
• Polarizability: 39.83241 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.04
• LOG S: -3.49
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2