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

• ChemBase编号: 779709
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H21N5O2/c27-20(16-3-2-15-5-6-23-18(15)9-16)26-12-14-1-4-17(26)13-25(11-14)21(28)19-10-22-7-8-24-19/h2-3,5-10,14,17,23H,1,4,11-13H2/t14-,17+/m0/s1
• InChIKey: CNTHMSGTKWWYQO-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-6-ylcarbonyl)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.052591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8187798
• LogD (pH = 7.4): 0.8187802
• Log P: 0.8187802
• 摩尔折射率: 104.1437 cm^3
• 极化性: 40.440712 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.91
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2