(1S,5R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 354374
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-24-9-8-22-15-7-6-14(18(22)23)10-21(11-15)12-16-19-17(25-20-16)13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
• InChIKey: JABKAWLCJWYEJK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.788147
• LogD (pH = 7.4): 1.5811185
• Log P: 1.6109995
• 摩尔折射率: 94.3576 cm^3
• 极化性: 36.110188 Å^3
• 极化表面积: 71.7 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: 1.57
• LOG S: -3.08
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6