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

• ChemBase编号: 662620
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nnc(o1)C)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nnc(o1)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)6-7-20-14-5-4-13(16(20)21)8-19(9-14)10-15-18-17-12(3)22-15/h6,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PVOQSRVHEZFUDO-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9048255
• LogD (pH = 7.4): 0.14961055
• Log P: 0.21122932
• 摩尔折射率: 85.9569 cm^3
• 极化性: 32.19399 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4