(2R,3S,6R)-5-(cyclopropanesulfonyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 417517
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C1CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-24-15-4-2-3-14(11-15)17-12-21(25(22,23)16-5-6-16)18-13-7-9-20(10-8-13)19(17)18/h2-4,11,13,16-19H,5-10,12H2,1H3/t17-,18-,19-/m1/s1
• InChIKey: NEJHINBKYGIULG-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(cyclopropanesulfonyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(cyclopropanesulfonyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(cyclopropylsulfonyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48927957
• LogD (pH = 7.4): 1.1304408
• Log P: 1.4613527
• Molar Refractivity: 96.8306 cm^3
• Polarizability: 38.87145 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -3.05
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3