2-[(1S,5R)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 614840
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N4O2/c1-24(2)22(28)15-25-12-16-7-9-18(14-25)26(13-16)21(27)10-8-17-11-23-20-6-4-3-5-19(17)20/h3-6,11,16,18,23H,7-10,12-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AXRBCCDHXPPQBN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[3-(1H-indol-3-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47864687
• LogD (pH = 7.4): 1.0715966
• Log P: 1.3303329
• Molar Refractivity: 110.2404 cm^3
• Polarizability: 43.802837 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.63
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 5