2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 584547
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: N1(c2nc(cs2)C(=O)N)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c20-18(24)15-11-25-19(21-15)23-10-14(12-4-2-1-3-5-12)17-16(23)13-6-8-22(17)9-7-13/h1-5,11,13-14,16-17H,6-10H2,(H2,20,24)/t14-,16+,17+/m0/s1
• InChIKey: RCENNQLWIWFHBV-USXIJHARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.2096195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21940956
• LogD (pH = 7.4): 1.5421343
• Log P: 2.5978014
• Molar Refractivity: 98.923 cm^3
• Polarizability: 37.52056 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.93
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3