(1R,5S,8S)-3-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 484401
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H27N3O2/c1-24-20-17-4-5-18(20)14-23(13-17)12-16-2-6-19(7-3-16)25-11-10-22-9-8-21-15-22/h2-3,6-9,15,17-18,20H,4-5,10-14H2,1H3/t17-,18+,20+
• InChIKey: MLLINAUIUUUOTI-RUYXUALKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3454552
• LogD (pH = 7.4): 0.85581815
• Log P: 2.1200056
• 摩尔折射率: 98.5105 cm^3
• 极化性: 38.346764 Å^3
• 极化表面积: 39.52 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: 1.85
• LOG S: -2.26
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7