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

• ChemBase ID: 413749
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O3S/c1-26-17-6-4-15(5-7-17)18-14-23(27(24,25)22-10-2-3-11-22)19-16-8-12-21(13-9-16)20(18)19/h4-7,16,18-20H,2-3,8-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: JKLMASRVZBPCCV-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9866445
• LogD (pH = 7.4): 0.6835496
• Log P: 1.0885049
• Molar Refractivity: 105.4809 cm^3
• Polarizability: 42.238613 Å^3
• Polar Surface Area: 53.09 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: 1.16
• LOG S: -2.04
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2