N-methyl-4-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}thiophene-2-carboxamide

• ChemBase编号: 627173
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H19N3O4S2/c1-15-13(18)12-5-11(8-22-12)23(20,21)17-6-9-3-4-10(7-17)16(2)14(9)19/h5,8-10H,3-4,6-7H2,1-2H3,(H,15,18)/t9-,10+/m0/s1
• InChIKey: JFTLKNNYQFSRIU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]thiophene-2-carboxamide
• 别名: N-methyl-4-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}thiophene-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.718999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22850391
• LogD (pH = 7.4): -0.22850564
• Log P: -0.2285038
• 摩尔折射率: 86.419 cm^3
• 极化性: 33.63354 Å^3
• 极化表面积: 86.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 86.79 Å^2