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

• ChemBase编号: 650393
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(nnc(o1)CC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H26N4O2/c1-3-14-16-17-15(21-14)11-18-8-12-4-5-13(10-18)19(9-12)6-7-20-2/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: YJMLAZLSBKKCDA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8881946
• LogD (pH = 7.4): -1.1791731
• Log P: 0.16307956
• 摩尔折射率: 82.8359 cm^3
• 极化性: 31.598562 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.98
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6