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

• ChemBase编号: 720734
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(on1)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N5O2/c21-19(26)20-22-18(27-23-20)12-25-10-13-5-6-16(25)11-24(9-13)17-7-14-3-1-2-4-15(14)8-17/h1-4,13,16-17H,5-12H2,(H2,21,26)/t13-,16+/m0/s1
• InChIKey: ZELBHHHQOZNQAA-XJKSGUPXSA-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}-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}-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}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6569513
• LogD (pH = 7.4): -0.3259172
• Log P: 1.8557492
• 摩尔折射率: 103.502 cm^3
• 极化性: 38.859787 Å^3
• 极化表面积: 88.49 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: 1.84
• LOG S: -3.45
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4