(1S,5S)-3-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 819134
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C21H34N4O/c1-23-8-10-24(11-9-23)12-13-26-21-5-3-2-4-19(21)16-25-15-18-6-7-20(17-25)22-14-18/h2-5,18,20,22H,6-17H2,1H3/t18-,20-/m0/s1
• InChIKey: FOVIXOONNSUXIA-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.860517
• LogD (pH = 7.4): -1.7355304
• Log P: 1.6568933
• 摩尔折射率: 107.7099 cm^3
• 极化性: 42.56989 Å^3
• 极化表面积: 30.98 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: 1.1
• LOG S: -1.75
• 极化表面积: 30.98 Å^2
• 可自由旋转的化学键: 6