(1S,5R)-6-benzyl-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 547726
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccc(c3)C)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-8-9-17(2)21(12-16)23(27)24-14-19-10-11-20(15-24)25(22(19)26)13-18-6-4-3-5-7-18/h3-9,12,19-20H,10-11,13-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GHFCUHQZZIEFEG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7802236
• LogD (pH = 7.4): 3.7802238
• Log P: 3.7802238
• 摩尔折射率: 107.1695 cm^3
• 极化性: 40.765984 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3