(1R,2S,9R)-11-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 447476
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N12[C@H]([C@H]3CN(CC(=O)N4c5c(CC4)cccc5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-20-7-3-6-19-17-10-15(12-24(19)20)11-22(13-17)14-21(26)23-9-8-16-4-1-2-5-18(16)23/h1-2,4-5,15,17,19H,3,6-14H2/t15?,17?,19-/m0/s1
• InChIKey: QGLJRGYFENSJJY-KVWWFHCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1S,5R,11aS)-3-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.54406
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.235252
• LogD (pH = 7.4): 0.48033413
• Log P: 0.9820339
• Molar Refractivity: 100.4237 cm^3
• Polarizability: 38.96498 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.43
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2