(1S,5R)-1,3,3-trimethyl-6-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 549035
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C22H25N3OS/c1-21(2)9-16-10-22(3,13-21)14-25(16)19(26)18-12-27-20-23-17(11-24(18)20)15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13-14H2,1-3H3/t16-,22-/m1/s1
• InChIKey: YRYDELNMMBEYDH-OPAMFIHVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}-6-azabicyclo[3.2.1]octane
• 别名: 6-phenyl-3-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -6.06

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.253943
• LogD (pH = 7.4): 4.255509
• Log P: 4.255529
• 摩尔折射率: 119.6009 cm^3
• 极化性: 42.724873 Å^3
• 极化表面积: 37.61 Å^2