2-[(1S,5R)-3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 435353
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C19H24N6O3/c1-22(2)17(26)11-24-14-8-7-13(19(24)28)9-23(10-14)18(27)12-25-20-15-5-3-4-6-16(15)21-25/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: GLUYUQLENPEYSY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[2-(1,2,3-benzotriazol-2-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2H-1,2,3-benzotriazol-2-ylacetyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51896185
• LogD (pH = 7.4): -0.5189614
• Log P: -0.5189614
• 摩尔折射率: 112.5413 cm^3
• 极化性: 39.903484 Å^3
• 极化表面积: 91.64 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.47
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 4