(1S,6R)-9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 665630
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C18H20N2O3/c1-10-3-6-14-11(2)17(23-15(14)7-10)18(22)20-12-4-5-13(20)9-19-16(21)8-12/h3,6-7,12-13H,4-5,8-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
• InChIKey: YLTRLXSEVGBDJI-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8627417
• LogD (pH = 7.4): 1.8627416
• Log P: 1.8627417
• Molar Refractivity: 86.1461 cm^3
• Polarizability: 33.71502 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -2.87
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1