2-[(1S,5R)-6-(5-acetylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 477719
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-12(22)15-6-7-16(25-15)18(24)21-9-13-4-5-14(21)10-20(8-13)11-17(23)19(2)3/h6-7,13-14H,4-5,8-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: WOSLCYAGBUHSNX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(5-acetylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(5-acetylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(5-acetyl-2-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.685546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26350194
• LogD (pH = 7.4): 0.38994166
• Log P: 0.40980512
• 摩尔折射率: 97.5783 cm^3
• 极化性: 37.169224 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4