(2R,3R,6R)-3-(4-fluorophenyl)-5-(2-methyl-1,3-thiazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 532912
• Molecular Formular: C20H22FN3OS
• Molecular Mass: 371.4715832
• Monoisotopic Mass: 371.14676156
• SMILES: N1(C(=O)c2nc(sc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H22FN3OS/c1-12-22-17(11-26-12)20(25)24-10-16(13-2-4-15(21)5-3-13)19-18(24)14-6-8-23(19)9-7-14/h2-5,11,14,16,18-19H,6-10H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: SQVNQRVDYZIVIM-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26037413
• LogD (pH = 7.4): 1.9866406
• Log P: 2.5186265
• Molar Refractivity: 99.4716 cm^3
• Polarizability: 37.906666 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -3.53
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2