2-{2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 832091
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22-12-15-7-8-17(22)14-23(13-15)21(25)11-19-18(9-10-20(19)24)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/t15-,17-/m1/s1
• InChIKey: MSVZUCVNQKBZNZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 17.16385
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1980538
• LogD (pH = 7.4): 1.544927
• Log P: 2.1348403
• 摩尔折射率: 99.2273 cm^3
• 极化性: 38.40593 Å^3
• 极化表面积: 40.62 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: 2.83
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3