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

• ChemBase ID: 779709
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H21N5O2/c27-20(16-3-2-15-5-6-23-18(15)9-16)26-12-14-1-4-17(26)13-25(11-14)21(28)19-10-22-7-8-24-19/h2-3,5-10,14,17,23H,1,4,11-13H2/t14-,17+/m0/s1
• InChIKey: CNTHMSGTKWWYQO-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8187798
• LogD (pH = 7.4): 0.8187802
• Log P: 0.8187802
• Molar Refractivity: 104.1437 cm^3
• Polarizability: 40.440712 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -2.91
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2