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

• ChemBase ID: 734287
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1[nH]ccc1
• InChI: InChI=1S/C21H25N3O/c25-21(20-6-3-9-22-20)24-13-15-7-8-18(24)14-23(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19,22H,7-8,10-14H2/t15-,18+/m0/s1
• InChIKey: CZTUNMFQIQOTBU-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4826904
• LogD (pH = 7.4): 1.0144216
• Log P: 2.801119
• Molar Refractivity: 99.785 cm^3
• Polarizability: 38.070957 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.58
• LOG S: -3.0
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2