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

• ChemBase编号: 694892
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-22-17-12-11-16(20(22)24)13-23(14-17)21(25)19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-10,16-17H,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: UBKCAIZUYQNHTH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6761332
• LogD (pH = 7.4): 2.6761334
• Log P: 2.6761334
• 摩尔折射率: 97.6107 cm^3
• 极化性: 38.60944 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2