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

• ChemBase ID: 529125
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)c2n[nH]cc2)[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)c1cc[nH]n1
• InChI: InChI=1S/C20H24N4O/c25-20(19-7-8-21-22-19)24-12-14-5-6-17(24)13-23(11-14)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,14,17-18H,5-6,9-13H2,(H,21,22)/t14-,17+/m0/s1
• InChIKey: VEMKWQCKYDVPFH-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.318628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7118386
• LogD (pH = 7.4): 0.87899905
• Log P: 2.273502
• Molar Refractivity: 98.4641 cm^3
• Polarizability: 37.172115 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.77
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2