(1R,2S,9R)-11-(1-benzofuran-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 603392
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N12[C@H]([C@H]3CN(Cc4oc5c(c4)cccc5)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H24N2O2/c23-20-7-3-5-18-16-8-14(11-22(18)20)10-21(12-16)13-17-9-15-4-1-2-6-19(15)24-17/h1-2,4,6,9,14,16,18H,3,5,7-8,10-13H2/t14?,16?,18-/m0/s1
• InChIKey: BHCYYECNUDAKBV-PVARCSIZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3228747
• LogD (pH = 7.4): 0.16166586
• Log P: 1.9693917
• Molar Refractivity: 92.9675 cm^3
• Polarizability: 37.360416 Å^3
• Polar Surface Area: 36.69 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: 2.14
• LOG S: -3.39
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2