2-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase编号: 585437
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-22-16-11-6-7-12(16)9-18(8-11)15(20)10-19-17(21)13-4-2-3-5-14(13)23-19/h2-5,11-12,16H,6-10H2,1H3/t11-,12+,16+
• InChIKey: JDJPRPVRUAEVRP-ATCWAGBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC传统名: 2-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• 别名: 2-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.02099
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1561085
• LogD (pH = 7.4): 1.1561085
• Log P: 1.1561085
• 摩尔折射率: 87.6115 cm^3
• 极化性: 34.356544 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.16
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3