(1R,5S)-3-[2-(1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 358145
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)C(=O)N2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c21-16(7-12-8-18-15-4-2-1-3-14(12)15)20-9-11-5-6-13(10-20)19-17(11)22/h1-4,8,11,13,18H,5-7,9-10H2,(H,19,22)/t11-,13+/m1/s1
• InChIKey: JDGFQAIRIFUWOU-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[2-(1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-[2-(1H-indol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-(1H-indol-3-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8841592
• LogD (pH = 7.4): 0.88415927
• Log P: 0.8841593
• Molar Refractivity: 82.7157 cm^3
• Polarizability: 33.059013 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.02
• LOG S: -2.7
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2