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

• ChemBase编号: 750771
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(21-11-17-5-1-2-7-20(17)24-21)26-13-16-8-9-19(26)15-25(12-16)14-18-6-3-4-10-23-18/h1-7,10-11,16,19,24H,8-9,12-15H2/t16-,19+/m0/s1
• InChIKey: WVDWRJYPRJNIRQ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.32223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7901415
• LogD (pH = 7.4): 2.1509778
• Log P: 2.2954798
• 摩尔折射率: 105.6988 cm^3
• 极化性: 41.89282 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3