(2R,3R,6R)-3-(3-methoxyphenyl)-5-(1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 327826
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1scnc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncs1
• InChI: InChI=1S/C20H23N3O2S/c1-25-15-4-2-3-14(9-15)16-11-23(20(24)17-10-21-12-26-17)18-13-5-7-22(8-6-13)19(16)18/h2-4,9-10,12-13,16,18-19H,5-8,11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: TVJCQADSKAPJLI-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(1,3-thiazol-5-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.019186055
• LogD (pH = 7.4): 1.5766475
• Log P: 1.8417776
• Molar Refractivity: 101.4338 cm^3
• Polarizability: 38.991116 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3