5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 722067
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(on1)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-22-21(27)20-23-19(28-24-20)13-26-11-14-6-7-17(26)12-25(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,14,17-18H,6-13H2,1H3,(H,22,27)/t14-,17+/m0/s1
• InChIKey: SIMSTJSMUBXKMU-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.63643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.421349
• LogD (pH = 7.4): -0.090283625
• Log P: 2.091336
• 摩尔折射率: 108.3987 cm^3
• 极化性: 40.69725 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.84
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4