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

• ChemBase编号: 531177
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)CCCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-16(23)21-13-18-11-12-19(15-21)22(14-18)20(24)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-15H2,1H3/t18-,19+/m0/s1
• InChIKey: MYAFISHTLDOJHZ-RBUKOAKNSA-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]-5-phenylpentan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-5-phenylpentan-1-one
• 别名: (1S*,5R*)-3-acetyl-6-(5-phenylpentanoyl)-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): 2.2292087
• LogD (pH = 7.4): 2.2292097
• Log P: 2.2292097
• 摩尔折射率: 94.9269 cm^3
• 极化性: 36.992283 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5