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

• ChemBase编号: 508822
• 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)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H26N2O2/c1-18-10-15-5-6-16(13-18)19(12-15)11-14-3-2-4-17(9-14)21-8-7-20/h2-4,9,15-16,20H,5-8,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: FDGGZPHEEVOWBU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(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: 15.102174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4032874
• LogD (pH = 7.4): -0.72012395
• Log P: 1.4840751
• 摩尔折射率: 85.2277 cm^3
• 极化性: 33.47657 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