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

• ChemBase ID: 762094
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(24,25)19-10-16(23)21-11-15(13-3-2-4-14(22)9-13)18-17(21)12-5-7-20(18)8-6-12/h2-4,9,12,15,17-19,22H,5-8,10-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: SOPYHGGTOHDFRF-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0636866
• LogD (pH = 7.4): -1.3005879
• Log P: -0.7772844
• Molar Refractivity: 97.693 cm^3
• Polarizability: 38.935127 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -1.8
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3