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

• ChemBase编号: 359563
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)c2c(Oc3ccccc3)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)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-22-16-12-11-15(20(22)24)13-23(14-16)21(25)18-9-5-6-10-19(18)26-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: DLXCAGFCALXPDJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(2-phenoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2-phenoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(2-phenoxybenzoyl)-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): 2.529195
• LogD (pH = 7.4): 2.529195
• Log P: 2.529195
• 摩尔折射率: 98.7153 cm^3
• 极化性: 37.972256 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3