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

• ChemBase编号: 503101
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2nccnc2)[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)c1nccnc1
• InChI: InChI=1S/C21H24N4O/c26-21(20-11-22-7-8-23-20)25-13-15-5-6-18(25)14-24(12-15)19-9-16-3-1-2-4-17(16)10-19/h1-4,7-8,11,15,18-19H,5-6,9-10,12-14H2/t15-,18+/m0/s1
• InChIKey: KAHHNTFMSIKGKX-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrazin-2-ylcarbonyl)-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): -1.2943494
• LogD (pH = 7.4): 0.40184093
• Log P: 1.7517394
• 摩尔折射率: 100.4629 cm^3
• 极化性: 38.56926 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: 1.85
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2