2-{3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]phenoxy}ethan-1-ol

• ChemBase编号: 747592
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(Cc2cc(OCCO)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C17H25NO2/c19-7-8-20-17-6-2-5-16(10-17)13-18-11-14-3-1-4-15(9-14)12-18/h2,5-6,10,14-15,19H,1,3-4,7-9,11-13H2
• InChIKey: PVXMZNYXDJXZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]phenoxy}ethanol
• 别名: 2-{3-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylmethyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40926358
• LogD (pH = 7.4): 1.2909143
• Log P: 2.6280239
• 摩尔折射率: 81.2402 cm^3
• 极化性: 31.95155 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.49
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5