(1S,5R)-6-(1-methyl-1H-indole-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609664
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H23N5O/c1-24-14-18(17-4-2-3-5-19(17)24)21(27)26-12-15-6-7-16(26)13-25(11-15)20-10-22-8-9-23-20/h2-5,8-10,14-16H,6-7,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ZEAGSDHIHUQPCC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-indole-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylindole-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-indol-3-yl)carbonyl]-3-pyrazin-2-yl-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): 2.0610056
• LogD (pH = 7.4): 2.0611136
• Log P: 2.061115
• 摩尔折射率: 105.2827 cm^3
• 极化性: 40.507774 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2