N-methyl-4-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 759651
• Molecular Formular: C21H28N4S
• Molecular Mass: 368.53882
• Monoisotopic Mass: 368.20346792
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4S/c1-14-3-5-15(6-4-14)18-12-25(11-17-13-26-21(22-2)23-17)19-16-7-9-24(10-8-16)20(18)19/h3-6,13,16,18-20H,7-12H2,1-2H3,(H,22,23)/t18-,19+,20+/m0/s1
• InChIKey: LOVUJAGETGRJRP-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-4-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: N-methyl-4-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1995495
• LogD (pH = 7.4): 1.3949261
• Log P: 3.262335
• Molar Refractivity: 109.0435 cm^3
• Polarizability: 41.636383 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.0
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 4