dimethyl({[(1R,5S,6R)-3-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 713169
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H]([C@@H]2CN(C)C)C1)c1ccc(c2ocnc2)cc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1ccc(cc1)c1ocnc1)C
• InChI: InChI=1S/C17H21N3O3S/c1-19(2)8-14-15-9-20(10-16(14)15)24(21,22)13-5-3-12(4-6-13)17-7-18-11-23-17/h3-7,11,14-16H,8-10H2,1-2H3/t14-,15-,16+
• InChIKey: JTXCCLYSSJOTAC-PHZGNYQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6R)-3-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6R)-3-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-((1R*,5S*,6r)-3-{[4-(1,3-oxazol-5-yl)phenyl]sulfonyl}-3-azabicyclo[3.1.0]hex-6-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9898903
• LogD (pH = 7.4): -1.7203977
• Log P: 0.4002359
• Molar Refractivity: 91.9405 cm^3
• Polarizability: 37.337326 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -1.49
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 4