(1S,5R)-6-(2-methoxyethyl)-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 624146
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: c12oc3c(c1cccc2CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)cccc3
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C23H28N2O2/c1-26-12-11-25-14-17-9-10-19(25)16-24(13-17)15-18-5-4-7-21-20-6-2-3-8-22(20)27-23(18)21/h2-8,17,19H,9-16H2,1H3/t17-,19+/m0/s1
• InChIKey: WKUOIMUPTJYXNQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(dibenzo[b,d]furan-4-ylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39236814
• LogD (pH = 7.4): 0.7873607
• Log P: 3.4628742
• 摩尔折射率: 108.6845 cm^3
• 极化性: 44.87093 Å^3
• 极化表面积: 28.85 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: 0
• Log P: 3.73
• LOG S: -5.14
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5