(1R,5S,6R,7S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 672291
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: [C@H]12[C@@H](C(=O)N(Cc3cc4c(nsn4)cc3)C)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H18N4O3S/c1-21(8-10-3-4-11-12(7-10)20-26-19-11)16(23)14-13-5-6-18(25-13)9-22(2)17(24)15(14)18/h3-7,13-15H,8-9H2,1-2H3/t13-,14-,15+,18-/m0/s1
• InChIKey: BGFBXMWHIFPLQX-AFIMGQEJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.401045
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6640405
• LogD (pH = 7.4): 0.6640407
• Log P: 0.6640407
• 摩尔折射率: 96.6621 cm^3
• 极化性: 37.60684 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.79
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3