(1S,5R)-6-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 651039
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CN1C[C@@]3(C[C@H]1CC(C3)(C)C)C)ccs2
• InChI: InChI=1S/C23H34N4O2S/c1-15-10-25(11-16(2)29-15)20(28)19-18(27-6-7-30-21(27)24-19)12-26-14-23(5)9-17(26)8-22(3,4)13-23/h6-7,15-17H,8-14H2,1-5H3/t15-,16+,17-,23-/m1/s1
• InChIKey: IFIOJAIGUMFCMJ-BMCPXHGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36909857
• LogD (pH = 7.4): 2.1336567
• Log P: 3.1643498
• Molar Refractivity: 130.9195 cm^3
• Polarizability: 46.16369 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.87
• LOG S: -4.03
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3