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

• ChemBase编号: 459177
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1oc(nn1)C1CC1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H24N4O3/c1-22-7-6-20-13-5-4-12(16(20)21)8-19(9-13)10-14-17-18-15(23-14)11-2-3-11/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: CPXZQQKAIOVZIT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-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): -1.9464195
• LogD (pH = 7.4): -0.56871754
• Log P: -0.41719604
• 摩尔折射率: 85.2814 cm^3
• 极化性: 32.447056 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: 0.05
• LOG S: -2.89
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6