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

• ChemBase编号: 773262
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H26N4/c1-2-9-23-20(3-1)15-25-12-18-4-6-21(16-25)26(14-18)13-17-5-7-22-19(11-17)8-10-24-22/h1-3,5,7-11,18,21,24H,4,6,12-16H2/t18-,21+/m0/s1
• InChIKey: UPDWBBCGECELTJ-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22273411
• LogD (pH = 7.4): 2.2199738
• Log P: 3.018883
• 摩尔折射率: 105.4922 cm^3
• 极化性: 42.48738 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.13
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4