(2R,3R,6R)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 512601
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-21-12-17(20-13-21)26(24,25)23-11-16(14-5-3-2-4-6-14)19-18(23)15-7-9-22(19)10-8-15/h2-6,12-13,15-16,18-19H,7-11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: PHCZLXYCTZXYFP-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1-methylimidazol-4-ylsulfonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34298772
• LogD (pH = 7.4): 1.3007681
• Log P: 1.6632707
• Molar Refractivity: 101.2226 cm^3
• Polarizability: 39.70596 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -2.34
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2