(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 687747
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3nnc(o3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-21-22-20(25-14)13-24-11-15-6-7-18(24)12-23(10-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,15,18-19H,6-13H2,1H3/t15-,18+/m0/s1
• InChIKey: CRSHWPGTZJRDSJ-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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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): -1.8010768
• LogD (pH = 7.4): -0.60221773
• Log P: 1.6223091
• 摩尔折射率: 99.5129 cm^3
• 极化性: 37.758244 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.0
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3