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

• ChemBase编号: 368221
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cnc(nc3)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N5/c1-2-24-23-25-11-18(12-26-23)15-27-13-17-7-8-21(27)16-28(14-17)22-9-19-5-3-4-6-20(19)10-22/h3-6,11-12,17,21-22H,2,7-10,13-16H2,1H3,(H,24,25,26)/t17-,21-/m1/s1
• InChIKey: WXDYGENENZOQRS-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4514956
• LogD (pH = 7.4): 0.48525804
• Log P: 3.0295
• 摩尔折射率: 116.3723 cm^3
• 极化性: 43.938053 Å^3
• 极化表面积: 44.29 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: 2.89
• LOG S: -3.41
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5