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

• ChemBase编号: 628198
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)C(=O)c2ccccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(=O)c1ccccc1)C1CCC1
• InChI: InChI=1S/C20H24N2O3/c23-18(15-5-2-1-3-6-15)20(25)22-12-14-9-10-17(22)13-21(11-14)19(24)16-7-4-8-16/h1-3,5-6,14,16-17H,4,7-13H2/t14-,17+/m0/s1
• InChIKey: CXUJNUAVGLANBI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9993607
• LogD (pH = 7.4): 1.999362
• Log P: 1.999362
• 摩尔折射率: 94.0142 cm^3
• 极化性: 36.396408 Å^3
• 极化表面积: 57.69 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: 1.4
• LOG S: -2.88
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3