(2R,3R,6R)-5-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 596493
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: N1(C(=O)c2c(nns2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-2-16-19(26-22-21-16)20(25)24-12-15(13-6-4-3-5-7-13)18-17(24)14-8-10-23(18)11-9-14/h3-7,14-15,17-18H,2,8-12H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: HDCAMJNNEHBNKY-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.2786 cm^3
• Polarizability: 39.223637 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86534506
• LogD (pH = 7.4): 2.4597516
• Log P: 2.7612996

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.05