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

• ChemBase编号: 500961
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(OCCO)ccc1)CC=C(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)8-9-23-15-19-6-7-20(23)16-22(14-19)13-18-4-3-5-21(12-18)25-11-10-24/h3-5,8,12,19-20,24H,6-7,9-11,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BVMRPTWHRHOEMU-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53130203
• LogD (pH = 7.4): 1.6355913
• Log P: 2.8453212
• 摩尔折射率: 104.3459 cm^3
• 极化性: 40.61642 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.86
• LOG S: -3.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7