3-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 415613
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(C#N)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H25N3O/c1-22-8-7-21-13-17-5-6-18(21)14-20(12-17)11-16-4-2-3-15(9-16)10-19/h2-4,9,17-18H,5-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: XXVSHKPVCSPNSY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2040087
• LogD (pH = 7.4): 0.31837004
• Log P: 2.140969
• 摩尔折射率: 89.2373 cm^3
• 极化性: 34.709606 Å^3
• 极化表面积: 39.5 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: 1.27
• LOG S: -1.73
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 5