3-{[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenol

• ChemBase编号: 335784
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O/c24-20-3-1-2-17(10-20)13-23-14-18-4-5-19(23)15-22(12-18)11-16-6-8-21-9-7-16/h1-3,6-10,18-19,24H,4-5,11-15H2/t18-,19+/m0/s1
• InChIKey: QKRGZSFCDZWQRN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.533568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0896642
• LogD (pH = 7.4): 1.1181831
• Log P: 2.1772482
• 摩尔折射率: 96.9088 cm^3
• 极化性: 37.812958 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: 0.18
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4