N,N-dimethyl-2-[(1S,5R)-3-(3-methylthiophene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 376185
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccs3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1sccc1C)C
• InChI: InChI=1S/C17H23N3O3S/c1-11-6-7-24-15(11)17(23)19-8-12-4-5-13(9-19)20(16(12)22)10-14(21)18(2)3/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: PANZFCZMDOIUFX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(3-methylthiophene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(3-methylthiophene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(3-methyl-2-thienyl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5736035
• LogD (pH = 7.4): 0.5736036
• Log P: 0.5736036
• 摩尔折射率: 92.1058 cm^3
• 极化性: 34.886486 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.27
• LOG S: -3.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3