(1R,5S,8R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 538945
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(Cc2c(c(CN3CCN(CC3)CC)cc(c2)C)C)C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C23H37N3O/c1-4-24-7-9-25(10-8-24)15-21-11-17(2)12-22(18(21)3)16-26-13-19-5-6-20(14-26)23(19)27/h11-12,19-20,23,27H,4-10,13-16H2,1-3H3/t19-,20+,23+
• InChIKey: XJOYGTFWOOHVBD-NPHXMPSESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzyl}-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3590457
• LogD (pH = 7.4): -0.23138393
• Log P: 2.8997905
• 摩尔折射率: 114.7794 cm^3
• 极化性: 44.517345 Å^3
• 极化表面积: 29.95 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: 1.48
• LOG S: -2.17
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5