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

• ChemBase编号: 334310
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2nocc2)[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)c1ccon1
• InChI: InChI=1S/C20H23N3O2/c24-20(19-7-8-25-21-19)23-12-14-5-6-17(23)13-22(11-14)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,14,17-18H,5-6,9-13H2/t14-,17+/m0/s1
• InChIKey: SYDDSNORZSTJDT-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(isoxazol-3-ylcarbonyl)-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): -0.58689654
• LogD (pH = 7.4): 1.0566878
• Log P: 2.5516295
• 摩尔折射率: 96.2187 cm^3
• 极化性: 36.35053 Å^3
• 极化表面积: 49.58 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: 1.27
• LOG S: -2.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2