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

• ChemBase编号: 550984
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CNC(=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-19-11-14-8-7-13(9-15(19)21)20(14)16(22)10-18-17(23)12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,18,23)/t13-,14+/m1/s1
• InChIKey: PHNGXTJTMKCYGZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.124832906
• LogD (pH = 7.4): -0.12483279
• Log P: -0.12483277
• 摩尔折射率: 85.0453 cm^3
• 极化性: 32.56823 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: 0.23
• LOG S: -3.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3