(1R,5S)-6-({5-[(2-ethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 659962
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n12c(cc(n1)CN1[C@@H]3C[C@H](C1)CCC3)CN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C23H32N4O/c1-2-28-23-9-4-3-7-19(23)15-25-10-11-27-22(17-25)13-20(24-27)16-26-14-18-6-5-8-21(26)12-18/h3-4,7,9,13,18,21H,2,5-6,8,10-12,14-17H2,1H3/t18-,21+/m1/s1
• InChIKey: FMDPLKKUYPXUNS-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({5-[(2-ethoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-({5-[(2-ethoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• 别名: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-5-(2-ethoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25822216
• LogD (pH = 7.4): 2.359656
• Log P: 3.2835991
• 摩尔折射率: 124.4107 cm^3
• 极化性: 43.97626 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.19
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6