(1S,5R)-6-(1H-indole-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 750771
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(21-11-17-5-1-2-7-20(17)24-21)26-13-16-8-9-19(26)15-25(12-16)14-18-6-3-4-10-23-18/h1-7,10-11,16,19,24H,8-9,12-15H2/t16-,19+/m0/s1
• InChIKey: WVDWRJYPRJNIRQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-indol-2-ylcarbonyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.32223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7901415
• LogD (pH = 7.4): 2.1509778
• Log P: 2.2954798
• Molar Refractivity: 105.6988 cm^3
• Polarizability: 41.89282 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -1.12
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3