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

• ChemBase ID: 545816
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1c2c(oc1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N2O2/c1-12-7-13(2)19-14(11-23-17(19)8-12)9-18(22)21-15-3-4-16(21)10-20-6-5-15/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UPCNXCAWETZTMJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44059512
• LogD (pH = 7.4): 1.1566855
• Log P: 2.4867327
• Molar Refractivity: 90.4069 cm^3
• Polarizability: 36.089996 Å^3
• Polar Surface Area: 45.48 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: 3.12
• LOG S: -4.14
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2