N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propyl}methanesulfonamide

• ChemBase ID: 675798
• Molecular Formular: C20H31N3O3S
• Molecular Mass: 393.54344
• Monoisotopic Mass: 393.20861287
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CCCNS(=O)(=O)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCNS(=O)(=O)C
• InChI: InChI=1S/C20H31N3O3S/c1-26-17-6-4-15(5-7-17)18-14-23(11-3-10-21-27(2,24)25)19-16-8-12-22(13-9-16)20(18)19/h4-7,16,18-21H,3,8-14H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: BJUUMPNTURLDHA-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propyl}methanesulfonamide
• Synonyms: N-{3-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.970527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0660744
• LogD (pH = 7.4): -1.531068
• Log P: 0.54633796
• Molar Refractivity: 107.3596 cm^3
• Polarizability: 42.88619 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6