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

• ChemBase编号: 578161
• 分子式: C12H14Cl2N2O3S2
• 平均质量: 369.28716
• 单一同位素质量: 367.98228968
• SMILES: S(=O)(=O)(c1sc(c(c1)Cl)Cl)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)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H14Cl2N2O3S2/c1-15-8-3-2-7(12(15)17)5-16(6-8)21(18,19)10-4-9(13)11(14)20-10/h4,7-8H,2-3,5-6H2,1H3/t7-,8+/m0/s1
• InChIKey: IRIWWTYLBPXQDQ-JGVFFNPUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1048217
• LogD (pH = 7.4): 2.1048217
• Log P: 2.1048217
• 摩尔折射率: 80.5892 cm^3
• 极化性: 32.88407 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1