2-(4-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 759136
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H26N2O2/c1-18-10-15-2-5-16(13-18)19(12-15)11-14-3-6-17(7-4-14)21-9-8-20/h3-4,6-7,15-16,20H,2,5,8-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RZYIXOFWCHKFDC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4618545
• LogD (pH = 7.4): -0.7303867
• Log P: 1.4840751
• 摩尔折射率: 85.2277 cm^3
• 极化性: 33.47654 Å^3
• 极化表面积: 35.94 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: 1.03
• LOG S: -1.19
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5