(2R,3R,6R)-5-(morpholine-4-sulfonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 546906
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3S/c23-26(24,21-10-12-25-13-11-21)22-14-17(15-4-2-1-3-5-15)19-18(22)16-6-8-20(19)9-7-16/h1-5,16-19H,6-14H2/t17-,18+,19+/m0/s1
• InChIKey: OHAWJGLNGKZBNR-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5793345
• LogD (pH = 7.4): 0.1317689
• Log P: 0.62187827
• Molar Refractivity: 100.5512 cm^3
• Polarizability: 40.416862 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -2.48
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1