(1S,4S)-5-(3-fluorobenzoyl)-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 486162
• 分子式: C20H16FN3O2S
• 平均质量: 381.4233432
• 单一同位素质量: 381.09472599
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc2nc(sc2cc1)C)C(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H16FN3O2S/c1-11-22-16-8-14(5-6-18(16)27-11)24-15-9-17(20(24)26)23(10-15)19(25)12-3-2-4-13(21)7-12/h2-8,15,17H,9-10H2,1H3/t15-,17-/m0/s1
• InChIKey: KMYXWGUFPUHDMX-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-(3-fluorobenzoyl)-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-(3-fluorobenzoyl)-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-(3-fluorobenzoyl)-2-(2-methyl-1,3-benzothiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.150367
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.441186
• LogD (pH = 7.4): 2.4422023
• Log P: 2.4422154
• 摩尔折射率: 98.4783 cm^3
• 极化性: 38.43613 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2