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

• ChemBase ID: 359005
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(nc2c(o1)cccc2)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-17-7-3-5-15-13-8-12(10-21(15)17)9-20(11-13)18-19-14-4-1-2-6-16(14)23-18/h1-2,4,6,12-13,15H,3,5,7-11H2/t12?,13?,15-/m0/s1
• InChIKey: YRCQTIHWHYDJDG-PIMMBPRGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.08778
• LogD (pH = 7.4): 2.0877838
• Log P: 2.0877838
• Molar Refractivity: 86.2732 cm^3
• Polarizability: 34.235912 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.21
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 1