3-(4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 745285
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCc2ccc(cc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c26-21-6-2-17(3-7-21)4-8-22(27)25-15-19-1-5-20(25)16-24(14-19)13-18-9-11-23-12-10-18/h2-3,6-7,9-12,19-20,26H,1,4-5,8,13-16H2/t19-,20+/m0/s1
• InChIKey: UMSKZAWYHOKQGQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 4-{3-oxo-3-[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.519203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16170736
• LogD (pH = 7.4): 1.6017832
• Log P: 2.1565306
• 摩尔折射率: 105.8903 cm^3
• 极化性: 41.159668 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5