(1R,2R,6S,7S)-4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 651015
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C13H19N3O3S/c1-8-14-13(7-15(8)2)20(17,18)16-5-9-10(6-16)12-4-3-11(9)19-12/h7,9-12H,3-6H2,1-2H3/t9-,10+,11+,12-
• InChIKey: RDFOEBGAVGINHO-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(1,2-dimethylimidazol-4-ylsulfonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.12126306
• LogD (pH = 7.4): -0.11814833
• Log P: -0.11810846
• Molar Refractivity: 74.1303 cm^3
• Polarizability: 29.282587 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.89
• LOG S: -0.61
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 1