N-{2-methyl-1-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 538631
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-17(2,18-15(22)13-5-4-8-24-13)16(23)20-11-6-7-12(20)10-19(3)14(21)9-11/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: HDDVODNUOAAKHO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7895787
• LogD (pH = 7.4): 0.7895787
• Log P: 0.78957874
• 摩尔折射率: 91.1424 cm^3
• 极化性: 34.96676 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3