(2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 330342
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-24-15-4-2-13(3-5-15)17-12-21(25(22,23)16-6-7-16)18-14-8-10-20(11-9-14)19(17)18/h2-5,14,16-19H,6-12H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: AJUAQFFRMYPJJT-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(cyclopropanesulfonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(cyclopropylsulfonyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6402247
• LogD (pH = 7.4): 1.0393937
• Log P: 1.4613527
• Molar Refractivity: 96.8306 cm^3
• Polarizability: 38.87142 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