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

• ChemBase ID: 522791
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-23-9-8-20(22-23)21(26)25-13-15-6-7-18(25)14-24(12-15)19-10-16-4-2-3-5-17(16)11-19/h2-5,8-9,15,18-19H,6-7,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: PVZDYEGWOURIED-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.58662283
• LogD (pH = 7.4): 1.0061865
• Log P: 2.6149442
• Molar Refractivity: 113.6801 cm^3
• Polarizability: 38.93297 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.16
• LOG S: -2.75
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2