(1R,2S,9R)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 486832
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N12[C@H]([C@H]3CN(Cc4c5c(non5)ccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@H]1CN(C[C@H]2C1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H22N4O2/c23-17-6-2-5-16-14-7-12(9-22(16)17)8-21(11-14)10-13-3-1-4-15-18(13)20-24-19-15/h1,3-4,12,14,16H,2,5-11H2/t12?,14?,16-/m0/s1
• InChIKey: HXNJXTBKGGQUTK-PXCJXSSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1S,5R,11aS)-3-(2,1,3-benzoxadiazol-4-ylmethyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9920022
• LogD (pH = 7.4): -0.43015918
• Log P: 1.2402899
• Molar Refractivity: 90.3257 cm^3
• Polarizability: 35.615 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -2.57
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 2