(1S,5R)-6-benzyl-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 660690
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOc1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)OCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-26-22-9-11-23(12-10-22)27-14-13-24-15-20-7-8-21(18-24)25(17-20)16-19-5-3-2-4-6-19/h2-6,9-12,20-21H,7-8,13-18H2,1H3/t20-,21+/m0/s1
• InChIKey: QIZSDFQBMLJMDS-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47366235
• LogD (pH = 7.4): 2.006255
• Log P: 3.8182266
• 摩尔折射率: 109.4876 cm^3
• 极化性: 43.15386 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.87
• LOG S: -4.17
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7