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

• ChemBase编号: 526285
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-14-18(22)20-12-16-8-9-17(20)13-19(11-16)10-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,21H,4,7-14H2/t16-,17+/m0/s1
• InChIKey: PCPKBPSSIFEWBT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.631254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7863617
• LogD (pH = 7.4): -0.2584039
• Log P: 1.4747245
• 摩尔折射率: 87.8016 cm^3
• 极化性: 34.247246 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5