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

• ChemBase编号: 470647
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H22N4O2/c27-21(17-6-5-16-8-10-24-20(16)11-17)26-13-15-4-7-18(26)14-25(12-15)22(28)19-3-1-2-9-23-19/h1-3,5-6,8-11,15,18,24H,4,7,12-14H2/t15-,18+/m0/s1
• InChIKey: WPEMOGADXGYTGR-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.052591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.036437
• LogD (pH = 7.4): 2.0364525
• Log P: 2.0364525
• 摩尔折射率: 106.3006 cm^3
• 极化性: 41.332207 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.29
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2