(1S,5R)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 865104
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-26-12-11-24-14-17-3-4-19(24)15-23(13-17)16-21-22-9-10-25(21)18-5-7-20(27-2)8-6-18/h5-10,17,19H,3-4,11-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: VLIJEYLSUPKTEI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4913768
• LogD (pH = 7.4): 0.32809544
• Log P: 1.9635324
• 摩尔折射率: 117.2543 cm^3
• 极化性: 42.47802 Å^3
• 极化表面积: 42.76 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.1
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7