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

• ChemBase ID: 702250
• Molecular Formular: C23H35N5OS
• Molecular Mass: 429.6219
• Monoisotopic Mass: 429.25623177
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1C[C@@]3(C[C@H]1CC(C3)(C)C)C)ccs2
• InChI: InChI=1S/C23H35N5OS/c1-22(2)12-17-13-23(3,15-22)16-27(17)14-18-19(24-21-28(18)10-11-30-21)20(29)26-7-5-6-25(4)8-9-26/h10-11,17H,5-9,12-16H2,1-4H3/t17-,23-/m1/s1
• InChIKey: UCIXOCQSQOUVEO-UZUQRXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• Synonyms: 6-[(4-methyl-1,4-diazepan-1-yl)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): -2.4527016
• LogD (pH = 7.4): 0.99277526
• Log P: 2.4567795
• Molar Refractivity: 133.9229 cm^3
• Polarizability: 46.98633 Å^3
• Polar Surface Area: 44.09 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: 3.2
• LOG S: -2.91
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3