2-(3-hydroxyphenyl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 653627
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H28N2O2/c1-15(2)8-9-21-12-17-6-7-18(21)14-22(13-17)20(24)11-16-4-3-5-19(23)10-16/h3-5,8,10,17-18,23H,6-7,9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IZFWTLPVSQGDRP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 3-{2-[(1R*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.487744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17001992
• LogD (pH = 7.4): 1.5728776
• Log P: 2.4695446
• 摩尔折射率: 97.9518 cm^3
• 极化性: 37.75301 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4