(1S,5R)-6-(1H-indol-5-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 489199
• 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)Cc1ccncc1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: n1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H26N4/c1-3-21-16-25(12-17-5-8-23-9-6-17)13-19(1)15-26(21)14-18-2-4-22-20(11-18)7-10-24-22/h2,4-11,19,21,24H,1,3,12-16H2/t19-,21+/m0/s1
• InChIKey: WBXQNZZHAPGYFA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indol-5-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indol-5-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-5-ylmethyl)-3-(4-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): -0.18535411
• LogD (pH = 7.4): 1.8980626
• Log P: 2.937411
• 摩尔折射率: 106.0144 cm^3
• 极化性: 42.48623 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