(1S,5R)-6-methyl-3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 473541
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C15H18N4O3S2/c1-9-3-6-12-13(17-23-16-12)14(9)24(21,22)19-7-10-4-5-11(8-19)18(2)15(10)20/h3,6,10-11H,4-5,7-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: WUZGZALIEYBNGS-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(5-methyl-2,1,3-benzothiadiazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4413488
• LogD (pH = 7.4): 1.4413489
• Log P: 1.4413489
• 摩尔折射率: 91.0776 cm^3
• 极化性: 36.397327 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 1