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

• ChemBase编号: 465021
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H30N4/c1-2-27-11-9-22-7-5-19(12-24(22)27)16-28-17-21-6-8-23(28)18-26(15-21)14-20-4-3-10-25-13-20/h3-5,7,9-13,21,23H,2,6,8,14-18H2,1H3/t21-,23+/m0/s1
• InChIKey: CFEXMYGHNZUSID-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4711344
• LogD (pH = 7.4): 2.5210264
• Log P: 3.517895
• 摩尔折射率: 115.6597 cm^3
• 极化性: 46.095375 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5