(1R,5S)-3-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 851328
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: n12c(C(=O)N3C[C@@H]4N[C@H](C3)CC4)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C19H19FN4O2S/c1-26-17-5-2-11(6-14(17)20)15-9-24-16(10-27-19(24)22-15)18(25)23-7-12-3-4-13(8-23)21-12/h2,5-6,9-10,12-13,21H,3-4,7-8H2,1H3/t12-,13+
• InChIKey: ADVZBKHPPZTMQF-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]-6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.189589
• LogD (pH = 7.4): -0.33715612
• Log P: 2.018754
• 摩尔折射率: 111.3423 cm^3
• 极化性: 39.090378 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3