(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 457998
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2nnccc2)[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)c1cccnn1
• InChI: InChI=1S/C21H24N4O/c26-21(20-6-3-9-22-23-20)25-13-15-7-8-18(25)14-24(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-6,9,15,18-19H,7-8,10-14H2/t15-,18+/m0/s1
• InChIKey: NEXBMTZKQWMXEA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(3-pyridazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0762469
• LogD (pH = 7.4): 0.6103964
• Log P: 1.9896418
• 摩尔折射率: 102.4831 cm^3
• 极化性: 38.577465 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.9
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2