2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 544973
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-28-23-11-24-19(10-22(23)27)14-25-12-16-6-7-20(25)15-26(13-16)21-8-17-4-2-3-5-18(17)9-21/h2-5,10-11,16,20-21H,6-9,12-15H2,1H3,(H,24,27)/t16-,20-/m1/s1
• InChIKey: NPHVNXYAZJRPIF-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-5-methoxypyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.606747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6082608
• LogD (pH = 7.4): 0.3798274
• Log P: 2.4288862
• 摩尔折射率: 110.5846 cm^3
• 极化性: 43.116276 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.8
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4