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

• ChemBase ID: 356730
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: N1(S(=O)(=O)CC=C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: C=CCS(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O3S/c1-3-12-25(22,23)21-13-17(14-4-6-16(24-2)7-5-14)19-18(21)15-8-10-20(19)11-9-15/h3-7,15,17-19H,1,8-13H2,2H3/t17-,18+,19+/m0/s1
• InChIKey: HJPTXEVDSFIJJA-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.594118
• LogD (pH = 7.4): 1.1074938
• Log P: 1.5748488
• Molar Refractivity: 98.6583 cm^3
• Polarizability: 39.352757 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -3.44
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4