2-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase编号: 624681
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N3O3S/c1-18-9-12-7-6-11(8-15(18)21)20(12)16(22)10-19-17(23)13-4-2-3-5-14(13)24-19/h2-5,11-12H,6-10H2,1H3/t11-,12+/m1/s1
• InChIKey: PBXHBXHVYXSZFB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC传统名: 2-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• 别名: 2-{2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.944175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4092133
• LogD (pH = 7.4): 0.40921336
• Log P: 0.40921336
• 摩尔折射率: 89.4174 cm^3
• 极化性: 34.895344 Å^3
• 极化表面积: 60.93 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: 0.9
• LOG S: -2.49
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2