1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 343866
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O/c27-23(10-17-4-3-9-24-13-17)26-15-18-7-8-21(26)16-25(14-18)22-11-19-5-1-2-6-20(19)12-22/h1-6,9,13,18,21-22H,7-8,10-12,14-16H2/t18-,21+/m0/s1
• InChIKey: NEBNQMLVMRLTOF-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-pyridinylacetyl)-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): -0.7672882
• LogD (pH = 7.4): 0.83519274
• Log P: 2.563727
• 摩尔折射率: 107.0432 cm^3
• 极化性: 41.524097 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.91
• LOG S: -3.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3