3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 578564
• Molecular Formular: C22H28N4OS
• Molecular Mass: 396.54892
• Monoisotopic Mass: 396.19838254
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCc1nc(sc1)N
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C22H28N4OS/c1-14-2-4-15(5-3-14)18-12-26(19(27)7-6-17-13-28-22(23)24-17)20-16-8-10-25(11-9-16)21(18)20/h2-5,13,16,18,20-21H,6-12H2,1H3,(H2,23,24)/t18-,20+,21+/m0/s1
• InChIKey: QFTJOKPUHXDZDW-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: 4-{3-[(2R*,3R*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.384474
• LogD (pH = 7.4): 1.4305531
• Log P: 2.5344048
• Molar Refractivity: 112.63 cm^3
• Polarizability: 43.237766 Å^3
• Polar Surface Area: 62.46 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: 3.09
• LOG S: -4.73
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4