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

• ChemBase编号: 578333
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)O)Cc1c(OCCN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C21H33N3O2/c1-22-8-10-23(11-9-22)12-13-26-20-5-3-2-4-17(20)14-24-15-18-6-7-19(16-24)21(18)25/h2-5,18-19,21,25H,6-16H2,1H3/t18-,19+,21+
• InChIKey: NGUSKQKHBOCQJD-KXTWHKPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1153765
• LogD (pH = 7.4): -0.5953574
• Log P: 1.4357163
• 摩尔折射率: 105.888 cm^3
• 极化性: 41.644756 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.09
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6