(2R,3S,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 492378
• Molecular Formular: C22H27N3OS
• Molecular Mass: 381.53428
• Monoisotopic Mass: 381.1874835
• SMILES: N1(C(=O)c2c(nc(s2)C)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C22H27N3OS/c1-13-4-6-16(7-5-13)18-12-25(22(26)21-14(2)23-15(3)27-21)19-17-8-10-24(11-9-17)20(18)19/h4-7,17-20H,8-12H2,1-3H3/t18-,19-,20-/m1/s1
• InChIKey: VUOVBJJYPOGIGL-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(dimethyl-1,3-thiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44296473
• LogD (pH = 7.4): 2.1842391
• Log P: 2.7673051
• Molar Refractivity: 109.044 cm^3
• Polarizability: 41.742016 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: 2.77
• LOG S: -4.35
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2