(1S,6R)-9-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 442292
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-17-9-15-5-6-16(10-19-17)21(15)18(23)12-20-8-7-13-3-1-2-4-14(13)11-20/h1-4,15-16H,5-12H2,(H,19,22)/t15-,16+/m1/s1
• InChIKey: XVCFFUWUWCDFQL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2341703
• LogD (pH = 7.4): 0.30724594
• Log P: 0.55846006
• Molar Refractivity: 88.0258 cm^3
• Polarizability: 34.104343 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.86
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2