methyl (1R,5S,6S)-6-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 818705
• Molecular Formular: C14H26N4O4S
• Molecular Mass: 346.44564
• Monoisotopic Mass: 346.16747633
• SMILES: S(=O)(=O)(N1CCN(C[C@@H]2[C@@H]3[C@H]2CN(C3)C(=O)OC)CC1)N(C)C
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H26N4O4S/c1-15(2)23(20,21)18-6-4-16(5-7-18)8-11-12-9-17(10-13(11)12)14(19)22-3/h11-13H,4-10H2,1-3H3/t11-,12-,13+
• InChIKey: GKLKBZZDBPNZLP-XYYAHUGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,5S,6S)-6-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: methyl (1R,5S,6S)-6-{[4-(dimethylsulfamoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: methyl (1R*,5S*,6r)-6-({4-[(dimethylamino)sulfonyl]piperazin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9947605
• LogD (pH = 7.4): -1.6691803
• Log P: -1.5388054
• Molar Refractivity: 86.5814 cm^3
• Polarizability: 34.687878 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.89
• LOG S: -0.41
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3