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

• ChemBase编号: 409889
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-15(21)20-13-17-9-10-18(20)14-19(12-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-14H2,1H3/t17-,18+/m0/s1
• InChIKey: DDEIKMSCYLQTIQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-acetyl-3-(3-phenylpropyl)-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): -1.0405908
• LogD (pH = 7.4): 0.37380686
• Log P: 2.2919726
• 摩尔折射率: 86.0994 cm^3
• 极化性: 33.64154 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.79
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4