2-[(1S,5R)-3-[(4-acetamidophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 650121
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(NC(=O)C)cc1)CC(=O)N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(25)21-17-7-4-15(5-8-17)10-23-11-16-6-9-18(12-23)24(20(16)27)13-19(26)22(2)3/h4-5,7-8,16,18H,6,9-13H2,1-3H3,(H,21,25)/t16-,18+/m0/s1
• InChIKey: BNJIPAPIBNNKRS-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.207083
• LogD (pH = 7.4): -0.48661736
• Log P: 0.028415525
• 摩尔折射率: 104.7086 cm^3
• 极化性: 39.80241 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.04
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5