1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 826705
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)C(c2ccccc2)(C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-14(22)20-11-15-9-10-17(13-20)21(12-15)18(23)19(2,3)16-7-5-4-6-8-16/h4-8,15,17H,9-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: ULVDSHURORIWCC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methyl-2-phenylpropan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-(2-methyl-2-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9945037
• LogD (pH = 7.4): 1.9945042
• Log P: 1.9945042
• 摩尔折射率: 90.1994 cm^3
• 极化性: 35.223927 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: 2.24
• LOG S: -3.41
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2