1-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 340905
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1(C(=O)C(=O)c2ccccc2)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)C(=O)c1ccccc1
• InChI: InChI=1S/C16H18N2O3/c1-17-13-8-7-12(15(17)20)9-18(10-13)16(21)14(19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: RQEZSYFJCMLOSF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-phenylethane-1,2-dione
• 别名: (1S*,5R*)-6-methyl-3-[oxo(phenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8885667
• LogD (pH = 7.4): 0.88856673
• Log P: 0.88856673
• 摩尔折射率: 77.416 cm^3
• 极化性: 29.770395 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2