3-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenol

• ChemBase编号: 393671
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc(O)ccc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C17H26N2O/c1-2-8-19-12-15-6-7-16(19)13-18(11-15)10-14-4-3-5-17(20)9-14/h3-5,9,15-16,20H,2,6-8,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: SPPTVNRTVZECRB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenol
• IUPAC传统名: 3-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenol
• 别名: 3-{[(1S*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.700204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.414149
• LogD (pH = 7.4): 0.97696126
• Log P: 2.289453
• 摩尔折射率: 83.7257 cm^3
• 极化性: 32.80573 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4