(1S,4S)-2-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 847880
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(Cc2c(OCCCN3CCN(CC3)C)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CN1CCN(CC1)CCCOc1ccccc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H33N3O/c1-22-10-12-23(13-11-22)9-4-14-25-21-6-3-2-5-19(21)17-24-16-18-7-8-20(24)15-18/h2-3,5-6,18,20H,4,7-17H2,1H3/t18-,20-/m0/s1
• InChIKey: MNYVJLOGQSXGEG-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{2-[3-(4-methylpiperazin-1-yl)propoxy]benzyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.567519
• LogD (pH = 7.4): -0.20247577
• Log P: 2.4842682
• 摩尔折射率: 104.5507 cm^3
• 极化性: 41.047363 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.71
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7