(1S,5R)-1,3,3-trimethyl-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase ID: 599703
• Molecular Formular: C17H26N2OS
• Molecular Mass: 306.46614
• Monoisotopic Mass: 306.17658446
• SMILES: N1(C(=O)c2nc(cs2)C(C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1scc(n1)C(C)C
• InChI: InChI=1S/C17H26N2OS/c1-11(2)13-8-21-14(18-13)15(20)19-10-17(5)7-12(19)6-16(3,4)9-17/h8,11-12H,6-7,9-10H2,1-5H3/t12-,17-/m1/s1
• InChIKey: NCNRKIJOPUHPDZ-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-(4-isopropyl-1,3-thiazole-2-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8936768
• LogD (pH = 7.4): 3.893677
• Log P: 3.893677
• Molar Refractivity: 85.9833 cm^3
• Polarizability: 33.35894 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.83
• LOG S: -4.47
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1