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

• ChemBase编号: 461729
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4/c23-22-19(6-3-9-24-22)14-25-12-16-7-8-20(25)15-26(13-16)21-10-17-4-1-2-5-18(17)11-21/h1-6,9,16,20-21H,7-8,10-15H2,(H2,23,24)/t16-,20-/m1/s1
• InChIKey: JLSABERPGIFSCH-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7741417
• LogD (pH = 7.4): 0.38136947
• Log P: 2.9924974
• 摩尔折射率: 107.6766 cm^3
• 极化性: 41.16118 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.09
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3