(1S,6R)-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 700540
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c2c(nsn2)ccc1C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C16H19N5O2S/c1-9-3-6-12-15(19-24-18-12)14(9)17-16(23)21-10-4-5-11(21)8-20(2)13(22)7-10/h3,6,10-11H,4-5,7-8H2,1-2H3,(H,17,23)/t10-,11+/m1/s1
• InChIKey: MPDVJRRZMBRGHI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.399669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6910247
• LogD (pH = 7.4): 1.6909841
• Log P: 1.6910255
• 摩尔折射率: 92.2267 cm^3
• 极化性: 35.249737 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1