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

• ChemBase编号: 522460
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c4ccn(c4ccc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C23H27N5O/c1-2-26-11-8-20-18(4-3-5-22(20)26)15-27-13-17-6-7-19(27)16-28(14-17)23(29)21-12-24-9-10-25-21/h3-5,8-12,17,19H,2,6-7,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: LVTVYOLQGVUWAM-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(2-pyrazinylcarbonyl)-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): -0.86409914
• LogD (pH = 7.4): 0.880048
• Log P: 2.0426686
• 摩尔折射率: 113.4599 cm^3
• 极化性: 44.585068 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.68
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4