(1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 341800
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3c4ccn(c4ccc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H27N5/c1-2-25-11-8-20-18(4-3-5-21(20)25)15-26-13-17-6-7-19(26)16-27(14-17)22-12-23-9-10-24-22/h3-5,8-12,17,19H,2,6-7,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: LTSAXPLOQYXRQO-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(2-pyrazinyl)-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): 0.8170113
• LogD (pH = 7.4): 2.5397854
• Log P: 3.0613272
• 摩尔折射率: 109.7022 cm^3
• 极化性: 42.917175 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.36
• LOG S: -3.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4